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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:42:29 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.90000000 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 0.9000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
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: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.618553 0.000000 1.000000 0.000000
IC 8.618553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58638.50 MHz ( 1.955970 cm-1)
@ Nuclear repulsion energy : 45.000000000000 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 0.35 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.413340 -2.104435 -0.721991
Huckel EHT eigenvalues for symmetry : 2
-0.891598
Huckel EHT eigenvalues for symmetry : 3
-0.891598
Huckel EHT eigenvalues for symmetry : 5
-26.409850 -1.326934 -0.393848
Huckel EHT eigenvalues for symmetry : 6
-0.568402
Huckel EHT eigenvalues for symmetry : 7
-0.568402
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:42:30 2019
Host name : nazare070.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
-Implicit frozen core calculation
-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 -197.901865046 4.18D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986172
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.376197059 9.79D-01 -4.74D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980863
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.407470441 2.59D-01 -3.13D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989280
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.410112586 5.71D-02 -2.64D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986574
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.410269815 5.92D-03 -1.57D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987081
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.410271442 6.37D-04 -1.63D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987031
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.410271461 6.34D-05 -2.00D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987035
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.410271462 4.95D-06 -2.62D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987035
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.410271462 4.09D-07 -1.19D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.410271461733 4.09D-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 -26.37593886 -2.25738915 -0.95119599 0.68906527 0.84084213
1.88533294 2.80257058 3.39073768 4.55919495 6.57774039
7.56289412 8.69607961 9.20223723 11.28063819 14.00450516
22.13463928
2 B3u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074
7.03253556 8.81600250 9.37708232
3 B2u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074
7.03253556 8.81600250 9.37708232
4 B1g 1.88533294 6.57774039 8.69607961
5 B1u -26.37436406 -1.32003161 0.56402451 1.07419753 1.42175598
2.55509202 3.04827557 3.68450268 7.37281501 7.86511390
8.51609473 9.01878551 10.89879547 14.28177007 21.46358035
23.28848157
6 B2g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487
8.83025969 9.52967696 10.76884694
7 B3g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487
8.83025969 9.52967696 10.76884694
8 Au 2.55509202 8.51609473 9.01878551
E(LUMO) : 0.56402451 au (symmetry 5)
- E(HOMO) : -0.49412957 au (symmetry 6)
------------------------------------------
gap : 1.05815408 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.156 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.410271461733
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -243.410271461733
@ Final gradient norm: 0.000000409145
Date and time (Linux) : Wed Oct 9 11:42:30 2019
Host name : nazare070.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 0.7035 -0.0138 0.0077 0.0388 -0.0338 0.0000 -0.2394
2 F :s -0.0107 0.6052 0.2767 -0.1796 -0.0846 -0.0000 -1.1435
3 F :s 0.0046 -0.0037 -0.0154 -0.5144 -0.0234 0.0000 0.6354
4 F :s 0.0009 -0.1102 0.1816 1.9634 -0.1433 -0.0000 -0.9203
5 F :pz -0.0055 -0.3008 0.6667 -0.1444 0.0675 -0.0000 0.4497
6 F :pz 0.0033 0.0405 -0.0252 -0.0903 0.7605 0.0000 -1.1328
7 F :pz 0.0018 0.0817 -0.0832 0.0028 -1.2144 -0.0000 0.6194
8 F :dxx 0.0008 -0.0029 0.0023 -0.0494 0.0080 -0.0019 0.0815
9 F :dyy 0.0008 -0.0029 0.0023 -0.0494 0.0080 0.0019 0.0815
10 F :dzz 0.0010 0.0109 -0.0126 -0.0571 -0.0180 0.0000 0.0706
11 F :dxx 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 0.3158 0.7148
12 F :dyy 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 -0.3158 0.7148
13 F :dzz 0.0012 0.0141 -0.0271 -0.3844 -0.0194 0.0000 0.0862
14 F :fxxz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 -0.0080 0.0693
15 F :fyyz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 0.0080 0.0693
16 F :fzzz 0.0000 -0.0055 0.0039 0.0087 -0.0497 -0.0000 0.0742
Orbital 8 9 10 11 12 13
1 F :s -0.6397 -0.2331 0.0000 -0.0937 0.0000 0.1298
2 F :s -2.8355 -0.9764 -0.0000 -0.5577 0.0000 0.3888
3 F :s 0.7159 -0.0111 0.0000 0.1738 -0.0000 -0.2882
4 F :s -0.1741 0.4977 -0.0000 -0.1667 0.0000 0.0105
5 F :pz -0.8809 2.2716 -0.0000 0.8006 0.0000 0.2331
6 F :pz 1.6202 -3.4508 0.0000 -0.3824 -0.0000 -3.6166
7 F :pz -0.1876 -0.3740 -0.0000 -0.0929 0.0000 0.4985
8 F :dxx 0.1114 0.0192 -0.0248 -0.1249 0.4067 -0.1266
9 F :dyy 0.1114 0.0192 0.0248 -0.1249 -0.4067 -0.1266
10 F :dzz 0.1080 0.0139 0.0000 0.3595 -0.0000 0.1503
11 F :dxx 0.4704 -0.0671 0.0630 0.2700 -0.1792 -0.0259
12 F :dyy 0.4704 -0.0671 -0.0630 0.2700 0.1792 -0.0259
13 F :dzz 0.8186 0.3565 0.0000 -0.0552 -0.0000 -0.0510
14 F :fxxz -0.1112 0.2055 0.3211 0.0859 0.0137 0.6055
15 F :fyyz -0.1112 0.2055 -0.3211 0.0859 -0.0137 0.6055
16 F :fzzz -0.1027 0.2986 -0.0000 -0.1309 0.0000 0.5371
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6715 -0.1708 0.1992 -2.4419 0.2118 -0.0000 0.0267
2 F :px 0.0004 -0.8557 0.1694 3.9719 0.3441 0.0000 3.1298
3 F :px -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872
4 F :dxz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216
5 F :dxz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845
6 F :fxxx -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541
7 F :fxyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541
8 F :fxzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 -0.0000 -0.4461
Orbital 8
1 F :px -0.0318
2 F :px 0.1582
4 F :dxz 0.7747
5 F :dxz -0.3732
6 F :fxxx -0.0984
7 F :fxyy -0.0984
8 F :fxzz 0.1685
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6715 -0.1708 0.1992 -2.4419 0.2118 0.0000 0.0267
2 F :py 0.0004 -0.8557 0.1694 3.9719 0.3441 -0.0000 3.1298
3 F :py -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872
4 F :dyz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216
5 F :dyz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845
6 F :fxxy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541
7 F :fyyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541
8 F :fyzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 0.0000 -0.4461
Orbital 8
1 F :py -0.0318
2 F :py 0.1582
4 F :dyz 0.7747
5 F :dyz -0.3732
6 F :fxxy -0.0984
7 F :fyyy -0.0984
8 F :fyzz 0.1685
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0038 -0.0497 0.8133
2 F :dxy 0.6317 0.1259 -0.3584
3 F :fxyz -0.0159 0.6422 0.0274
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7024 0.0047 -0.0168 -0.0166 -0.1011 0.0000 0.0676
2 F :s -0.0149 0.6932 -0.3973 0.1203 -0.7155 0.0000 0.1065
3 F :s 0.0051 0.0003 0.0386 -0.2854 -0.9219 0.0000 0.5460
4 F :s -0.0018 0.0937 -3.3852 1.7670 11.0034 -0.0000 0.7223
5 F :pz -0.0056 0.2476 0.1835 -0.7955 0.3809 0.0000 -0.9565
6 F :pz 0.0087 -0.0289 0.0859 -0.1507 -0.3909 -0.0000 -0.7095
7 F :pz 0.0034 -0.0535 2.2864 0.2375 -3.9285 0.0000 -0.7257
8 F :dxx 0.0009 0.0019 -0.0022 -0.0206 -0.0727 -0.0022 0.0472
9 F :dyy 0.0009 0.0019 -0.0022 -0.0206 -0.0727 0.0022 0.0472
10 F :dzz 0.0009 -0.0027 0.0111 -0.0299 -0.0675 -0.0000 0.0355
11 F :dxx 0.0019 0.0052 0.0579 -0.1639 -0.7462 0.4092 0.1780
12 F :dyy 0.0019 0.0052 0.0579 -0.1639 -0.7462 -0.4092 0.1780
13 F :dzz 0.0001 -0.0052 -0.1111 -0.3989 -0.4277 0.0000 1.4176
14 F :fxxz -0.0003 0.0004 0.0048 0.0133 0.0283 0.0020 -0.0270
15 F :fyyz -0.0003 0.0004 0.0048 0.0133 0.0283 -0.0020 -0.0270
16 F :fzzz -0.0002 0.0016 0.0237 0.0278 -0.0236 0.0000 -0.0976
Orbital 8 9 10 11 12
1 F :s 0.4458 -0.0243 -0.1845 -0.0000 0.0000
2 F :s 2.2396 -0.0951 -0.8742 -0.0000 0.0000
3 F :s -1.3285 -0.8255 -0.1571 -0.0000 0.0000
4 F :s 7.1034 0.4581 -1.4028 0.0000 -0.0000
5 F :pz -0.2379 -2.4510 -0.4792 -0.0000 0.0000
6 F :pz 0.3535 5.6891 0.2727 0.0000 -0.0000
7 F :pz -2.1435 0.8608 1.1257 -0.0000 0.0000
8 F :dxx -0.1423 -0.0522 -0.1199 0.2027 -0.3628
9 F :dyy -0.1423 -0.0522 -0.1199 -0.2027 0.3628
10 F :dzz -0.1305 -0.0440 0.1779 0.0000 -0.0000
11 F :dxx -1.2590 -0.3795 0.1730 -0.0381 0.2668
12 F :dyy -1.2590 -0.3795 0.1730 0.0381 -0.2668
13 F :dzz -0.8293 -1.3794 -0.8691 -0.0000 0.0000
14 F :fxxz -0.0205 -0.0172 0.1005 -0.3500 -0.2235
15 F :fyyz -0.0205 -0.0172 0.1005 0.3500 0.2235
16 F :fzzz -0.0243 -0.3212 0.4612 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606
2 F :px 0.0080 -0.8542 0.9114 4.5779 0.0000 -1.8256 3.9336
3 F :px 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249
4 F :dxz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366
5 F :dxz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058
6 F :fxxx 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467
7 F :fxyy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467
8 F :fxzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970
Orbital 8
1 F :px 0.7952
2 F :px -1.9667
3 F :px -0.3070
4 F :dxz 0.1631
5 F :dxz 1.0510
6 F :fxxx 0.2650
7 F :fxyy 0.2650
8 F :fxzz -0.6391
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606
2 F :py 0.0080 -0.8542 0.9114 4.5779 -0.0000 -1.8256 3.9336
3 F :py 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249
4 F :dyz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366
5 F :dyz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058
6 F :fxxy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467
7 F :fyyy 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467
8 F :fyzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970
Orbital 8
1 F :py 0.7952
2 F :py -1.9667
3 F :py -0.3070
4 F :dyz 0.1631
5 F :dyz 1.0510
6 F :fxxy 0.2650
7 F :fyyy 0.2650
8 F :fyzz -0.6391
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0044 -0.4054 -0.7256
2 F :dxy 0.8184 0.0762 0.5337
3 F :fxyz 0.0040 0.7000 -0.4469
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:42:30 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3759
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3744
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -198.8900101405657495
Iter. 1: Coupled cluster CC2 energy : -198.8899802153412963
Iter. 2: Coupled cluster CC2 energy : -198.8920760637562068
Iter. 3: Coupled cluster CC2 energy : -198.8922216065606960
Iter. 4: Coupled cluster CC2 energy : -198.8921924000094350
Iter. 5: Coupled cluster CC2 energy : -198.8921931698994285
Iter. 6: Coupled cluster CC2 energy : -198.8921935765909836
Iter. 7: Coupled cluster CC2 energy : -198.8921936186731898
Iter. 8: Coupled cluster CC2 energy : -198.8921936138035562
CC2 energy converged to within 0.10D-07 is -198.892193613804
Final 2-norm of the CC vector function: 5.10858886D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4102714617
Total MP2 energy: -198.8900101406
Total CC2 energy: -198.8921936138
+--------------------------------------------+
! 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: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0146802313 27.6108536232
2 1.1011429744 29.9636245476
3 1.2057930467 32.8112978704
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.877513382540258
@@ 1 2 -197.791050639363618
@@ 1 3 -197.686400567143437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6415 %
Double Excitation Contribution : 2.3585 %
||T1||/||T2|| : 6.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.694050 |
| 7 7 | 1 1 | 62 | | -0.694050 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.031524 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.031524 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038633 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.038633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8421 %
Double Excitation Contribution : 3.1579 %
||T1||/||T2|| : 5.5378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.221401 |
| 6 6 | 1 1 | 55 | | 0.650217 |
| 7 7 | 1 1 | 62 | | 0.650217 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038439 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062396 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.038439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.035541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0827 %
Double Excitation Contribution : 2.9173 %
||T1||/||T2|| : 5.7687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.941022 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 27 14 | 365 | -0.034165 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | 575 | -0.034165 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.045007 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.045007 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.046978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034160
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9463936682 25.7526817190
2 0.9873290425 26.8665899164
3 1.1482804064 31.2462993200
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.945799945613061
@@ 1 2 -197.904864571329256
@@ 1 3 -197.743913207378029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3431 %
Double Excitation Contribution (+/-): 0.3068 % / 0.3501 %
||T1||/||T2|| : 12.2973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.666026 |
| 7 7 | 1 1 | 62 | | 0.666026 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.2527 % / 0.5724 %
||T1||/||T2|| : 10.9634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.692771 |
| 7 7 | 1 1 | 62 | | -0.692771 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.030708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0233 %
Double Excitation Contribution (+/-): 0.3236 % / 0.6531 %
||T1||/||T2|| : 10.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.957187 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022311 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022311 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.028835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019765
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6143172442 16.7164225596
2 0.9419963066 25.6330234220
3 1.2061068508 32.8198369167
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.277876369571544
@@ 2 2 -197.950197307249312
@@ 2 3 -197.686086762954886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2088 %
Double Excitation Contribution : 2.7912 %
||T1||/||T2|| : 5.9014
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 | 38 | | 0.957805 |
| 5 6 | 2 1 | 39 | | -0.207835 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.040512 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.047148 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.041907 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.042406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3791 %
Double Excitation Contribution : 2.6209 %
||T1||/||T2|| : 6.0955
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 | 38 | | 0.200426 |
| 5 6 | 2 1 | 39 | | 0.949912 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.046973 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.039643 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.038401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8262 %
Double Excitation Contribution : 4.1738 %
||T1||/||T2|| : 4.7916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.969032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053516 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.051827 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.044530 |
| 6 1 1 5 | 5 8 1 1 | 5 50 | 8321 | -0.041739 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.056407 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.067208 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.046286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040860
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5697217408 15.5029171810
2 0.8989655786 24.4620977508
3 1.1708645915 31.8608462562
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.322471873027609
@@ 2 2 -197.993228035203458
@@ 2 3 -197.721329022337130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1002 %
Double Excitation Contribution (+/-): 0.2883 % / 0.6115 %
||T1||/||T2|| : 10.4945
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 | 38 | | 0.942193 |
| 5 6 | 2 1 | 39 | | -0.288394 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023834 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1062 %
Double Excitation Contribution (+/-): 0.2771 % / 0.6167 %
||T1||/||T2|| : 10.5300
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 | 38 | | 0.280689 |
| 5 6 | 2 1 | 39 | | 0.935263 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.020071 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.021334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6839 %
Double Excitation Contribution (+/-): 0.4217 % / 0.8944 %
||T1||/||T2|| : 8.6592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.944716 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.024354 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029708 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.025655 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022944
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6143172442 16.7164225596
2 0.9419963066 25.6330234220
3 1.2061068508 32.8198369167
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.277876369571544
@@ 3 2 -197.950197307249312
@@ 3 3 -197.686086762954886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2088 %
Double Excitation Contribution : 2.7912 %
||T1||/||T2|| : 5.9014
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 | 41 | | 0.957805 |
| 5 7 | 2 1 | 42 | | -0.207835 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.040512 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.041907 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.047148 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.042406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3791 %
Double Excitation Contribution : 2.6209 %
||T1||/||T2|| : 6.0955
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 | 41 | | 0.200426 |
| 5 7 | 2 1 | 42 | | 0.949912 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.039643 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.046973 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.038401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8262 %
Double Excitation Contribution : 4.1738 %
||T1||/||T2|| : 4.7916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053516 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.044530 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.051827 |
| 7 1 1 5 | 3 12 1 1 | 3 54 | 8535 | -0.041739 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.046286 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.056407 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.067208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040860
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5697217408 15.5029171810
2 0.8989655786 24.4620977508
3 1.1708645915 31.8608462562
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.322471873027609
@@ 3 2 -197.993228035203458
@@ 3 3 -197.721329022337130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1002 %
Double Excitation Contribution (+/-): 0.2883 % / 0.6115 %
||T1||/||T2|| : 10.4945
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 | 41 | | 0.942193 |
| 5 7 | 2 1 | 42 | | -0.288394 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023834 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1062 %
Double Excitation Contribution (+/-): 0.2771 % / 0.6167 %
||T1||/||T2|| : 10.5300
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 | 41 | | 0.280689 |
| 5 7 | 2 1 | 42 | | 0.935263 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.021334 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.020071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6839 %
Double Excitation Contribution (+/-): 0.4217 % / 0.8944 %
||T1||/||T2|| : 8.6592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.944716 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.024354 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029708 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.025655 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022944
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0107805439 27.5047377322
2 1.0146803920 27.6108579980
3 1.3006329503 35.3920229273
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.881413069897661
@@ 4 2 -197.877513221766776
@@ 4 3 -197.591560663483051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4461 %
Double Excitation Contribution : 2.5539 %
||T1||/||T2|| : 6.1770
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 | 31 | | -0.691891 |
| 7 6 | 1 1 | 24 | | 0.691907 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.034739 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.034739 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.034739 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.034739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2692 %
Double Excitation Contribution : 2.7308 %
||T1||/||T2|| : 5.9682
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 | 31 | | 0.692731 |
| 7 6 | 1 1 | 24 | | 0.692719 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.040401 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.036708 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.036709 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8755 %
Double Excitation Contribution : 4.1245 %
||T1||/||T2|| : 4.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688774 |
| 3 2 | 1 1 | 7 | | 0.688809 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.048950 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043974 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.048948 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040618
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9873298025 26.8666105972
2 1.0118342337 27.5334100903
3 1.2874534429 35.0333902865
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.904863811323168
@@ 4 2 -197.880359380092642
@@ 4 3 -197.604740170930171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1749 %
Double Excitation Contribution (+/-): 0.2527 % / 0.5724 %
||T1||/||T2|| : 10.9636
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 | 31 | | 0.692774 |
| 7 6 | 1 1 | 24 | | 0.692769 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005333 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005020 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005138 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006936 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004989 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005333 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006936 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.004989 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005137 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.003995 |
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.004029 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004427 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005515 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.005020 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005515 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.003995 |
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.004029 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004427 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003964 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004381 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007168 |
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004197 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.005443 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.005443 |
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004197 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007168 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008469 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004003 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012110 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011780 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005144 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004524 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008714 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004098 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | -0.003708 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005079 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005813 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008352 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007426 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009331 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016264 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.012956 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014438 |
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004644 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004893 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004003 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.012956 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008469 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004524 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008714 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004098 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | -0.003708 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005079 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004893 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005813 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008352 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007426 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009330 |
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004644 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014438 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016264 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012110 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011780 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005144 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006311 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006311 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.003866 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.006006 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | 0.004441 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006508 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (+) 8765 | -0.003684 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.005006 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007302 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.003866 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.006006 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004441 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006508 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (+) 9248 | -0.003684 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.005006 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007983 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007302 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.004260 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014268 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.014474 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004226 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010294 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008802 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004746 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.004260 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014268 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.014474 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004226 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008429 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007406 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004221 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007983 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008429 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007406 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004221 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010294 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008802 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004746 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.003865 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004374 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004110 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.003866 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.004374 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.003633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0735 %
Double Excitation Contribution (+/-): 0.2752 % / 0.6514 %
||T1||/||T2|| : 10.3407
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 | 31 | | -0.697871 |
| 7 6 | 1 1 | 24 | | 0.697875 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019390 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.019391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5493 %
Double Excitation Contribution (+/-): 0.4623 % / 0.9885 %
||T1||/||T2|| : 8.2420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.692575 |
| 3 2 | 1 1 | 7 | | 0.692401 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.024256 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.024264 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.024973 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.024981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024089
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8100672324 22.0430506977
2 0.8535845624 23.2272174834
3 1.0744172766 29.2363813152
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.082126381369136
@@ 5 2 -198.038609051393649
@@ 5 3 -197.817776337209096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3507 %
Double Excitation Contribution : 2.6493 %
||T1||/||T2|| : 6.0618
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 | 56 | | -0.696284 |
| 3 7 | 1 1 | 63 | | 0.696284 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.032695 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051098 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.033602 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051098 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.032695 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.033602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9892 %
Double Excitation Contribution : 3.0108 %
||T1||/||T2|| : 5.6757
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 | 56 | | 0.687571 |
| 3 7 | 1 1 | 63 | | 0.687571 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052241 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042049 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042049 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9263 %
Double Excitation Contribution : 3.0737 %
||T1||/||T2|| : 5.6156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.963276 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049463 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066282 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.041241 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.041241 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.041091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035064
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7595797629 20.6692167673
2 0.7906935695 21.5158665115
3 1.0184299372 27.7128883115
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.132613850871707
@@ 5 2 -198.101500044321398
@@ 5 3 -197.873763676623270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2356 %
Double Excitation Contribution (+/-): 0.2879 % / 0.4765 %
||T1||/||T2|| : 11.3941
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 | 56 | | 0.695189 |
| 3 7 | 1 1 | 63 | | 0.695189 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018128 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.2769 % / 0.5964 %
||T1||/||T2|| : 10.6539
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 | 56 | | 0.701240 |
| 3 7 | 1 1 | 63 | | -0.701240 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.020374 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018956 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.020374 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.018956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1120 %
Double Excitation Contribution (+/-): 0.3100 % / 0.5780 %
||T1||/||T2|| : 10.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.941143 |
| 5 1 | 2 2 | 16 | | -0.284164 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.018861 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.020552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018847
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7066561920 19.2290931440
2 0.8817525656 23.9937078409
3 1.1024996396 30.0005412848
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.185537421835619
@@ 6 2 -198.010441048193172
@@ 6 3 -197.789693974193909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1346 %
Double Excitation Contribution : 2.8654 %
||T1||/||T2|| : 5.8223
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 | 39 | | 0.976310 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.042964 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041971 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.042054 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.036701 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.053821 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.043834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9635 %
Double Excitation Contribution : 3.0365 %
||T1||/||T2|| : 5.6509
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 | 40 | | 0.968753 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.041801 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059146 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.049506 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036747 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041155 |
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9924 %
Double Excitation Contribution : 4.0076 %
||T1||/||T2|| : 4.8942
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 | 15 | | 0.937583 |
| 5 2 | 2 1 | 16 | | -0.237362 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.066726 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044994 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.054229 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.047955 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.040808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195951
Printed all double excitations greater than 0.040038
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6878206984 18.7165532923
2 0.8721579660 23.7326255052
3 1.0635866240 28.9416642653
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.204372915381526
@@ 6 2 -198.020035647780048
@@ 6 3 -197.828606989837368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0601 %
Double Excitation Contribution (+/-): 0.3088 % / 0.6310 %
||T1||/||T2|| : 10.2664
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 | 39 | | 0.988046 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.021295 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.021093 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.020670 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024499 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0161 %
Double Excitation Contribution (+/-): 0.3020 % / 0.6819 %
||T1||/||T2|| : 10.0320
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 | 40 | | 0.979217 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.020826 |
| 6 1 1 1 | 2 7 2 2 | 9 20 | (+) 4761 | 0.019882 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.027574 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.021857 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024765 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6889 %
Double Excitation Contribution (+/-): 0.4187 % / 0.8924 %
||T1||/||T2|| : 8.6759
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 | 15 | | 0.914921 |
| 5 2 | 2 1 | 16 | | -0.328405 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032690 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029593 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.025594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022901
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7066561920 19.2290931440
2 0.8817525656 23.9937078409
3 1.1024996396 30.0005412848
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.185537421835619
@@ 7 2 -198.010441048193172
@@ 7 3 -197.789693974193909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1346 %
Double Excitation Contribution : 2.8654 %
||T1||/||T2|| : 5.8223
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 | 42 | | 0.976310 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.042964 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041971 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.036701 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.042054 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.043834 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9635 %
Double Excitation Contribution : 3.0365 %
||T1||/||T2|| : 5.6509
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 | 43 | | 0.968753 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.041801 |
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036747 |
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036012 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041155 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.049506 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9924 %
Double Excitation Contribution : 4.0076 %
||T1||/||T2|| : 4.8942
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 | 18 | | 0.937583 |
| 5 3 | 2 1 | 19 | | -0.237362 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.066726 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.054229 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044994 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.040808 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.047955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195951
Printed all double excitations greater than 0.040038
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6878206984 18.7165532923
2 0.8721579660 23.7326255052
3 1.0635866240 28.9416642653
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.204372915381526
@@ 7 2 -198.020035647780048
@@ 7 3 -197.828606989837368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0601 %
Double Excitation Contribution (+/-): 0.3088 % / 0.6310 %
||T1||/||T2|| : 10.2664
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 | 42 | | 0.988046 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.021295 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.021093 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.020670 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021932 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0161 %
Double Excitation Contribution (+/-): 0.3020 % / 0.6819 %
||T1||/||T2|| : 10.0320
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 | 43 | | 0.979217 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.020826 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.021857 |
| 1 1 7 1 | 10 10 1 2 | 51 23 | (+) 6963 | 0.019882 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020591 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024765 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.027574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6889 %
Double Excitation Contribution (+/-): 0.4187 % / 0.8924 %
||T1||/||T2|| : 8.6759
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 | 18 | | 0.914921 |
| 5 3 | 2 1 | 19 | | -0.328405 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032690 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029593 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.025594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022901
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8100670128 22.0430447204
2 0.8120146585 22.0960428568
3 1.5054151635 40.9644304095
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.082126601029785
@@ 8 2 -198.080178955294514
@@ 8 3 -197.386778450304234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3507 %
Double Excitation Contribution : 2.6493 %
||T1||/||T2|| : 6.0619
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 | 31 | | 0.696249 |
| 3 6 | 1 1 | 24 | | 0.696318 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.035109 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.035105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4375 %
Double Excitation Contribution : 2.5625 %
||T1||/||T2|| : 6.1663
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 | 31 | | -0.696350 |
| 3 6 | 1 1 | 24 | | 0.696393 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.034843 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8181 %
Double Excitation Contribution : 4.1819 %
||T1||/||T2|| : 4.7867
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 | 14 | | 0.691085 |
| 7 2 | 1 1 | 7 | | 0.691029 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.048428 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.048431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040899
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7906958409 21.5159283198
2 0.8135058407 22.1366199887
3 1.4922136148 40.6051979965
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.101497772908402
@@ 8 2 -198.078687773091730
@@ 8 3 -197.399979998973578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1268 %
Double Excitation Contribution (+/-): 0.2769 % / 0.5963 %
||T1||/||T2|| : 10.6545
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 | 31 | | 0.701243 |
| 3 6 | 1 1 | 24 | | 0.701237 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.006289 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.006289 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005229 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.005229 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006848 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006848 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015236 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.015236 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005903 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005535 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005903 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005534 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004380 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004381 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009046 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007354 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.005950 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007354 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009046 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007601 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007600 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009289 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007379 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014940 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004796 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009149 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007521 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007805 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.003837 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007379 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004633 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.003837 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004015 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004633 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.009289 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003822 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004439 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.004958 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004958 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003823 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004439 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007521 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007805 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007710 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009149 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004094 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.004627 |
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004730 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015048 |
| 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | 0.003860 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005384 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005146 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007271 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005087 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005415 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.004440 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005697 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004628 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004879 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004212 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004969 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.003760 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007363 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004815 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003965 |
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003772 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004094 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.004627 |
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004730 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015048 |
| 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | 0.003860 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005384 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007271 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005086 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005146 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.004440 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005697 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004628 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005415 |
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003772 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004212 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004969 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | 0.003965 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004879 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.003760 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004815 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.005950 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007710 |
| 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003757 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004401 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011765 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007160 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004874 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005007 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008928 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006956 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007516 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016904 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004015 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012308 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014940 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014945 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004796 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (-) 10013 | 0.003781 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006174 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004401 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012308 |
| 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | 0.003758 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007160 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004873 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005007 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008928 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006956 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007516 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006174 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014946 |
| 3 6 6 6 | 2 3 1 1 | 25 57 | (-) 10482 | 0.003781 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016905 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.003738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0566 %
Double Excitation Contribution (+/-): 0.2975 % / 0.6459 %
||T1||/||T2|| : 10.2471
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 | 31 | | -0.702161 |
| 3 6 | 1 1 | 24 | | 0.702163 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.006387 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006387 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005302 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.005302 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006958 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.006958 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015519 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.015519 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006286 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005928 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006286 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005928 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004435 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004435 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009273 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007512 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006203 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007512 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009273 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007724 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007724 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011281 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.008797 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015732 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005453 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009319 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.008020 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.008091 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.004073 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008797 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005033 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.004073 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004727 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005033 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.011281 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004511 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004054 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005050 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005050 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004511 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.004054 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.008020 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.008091 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007862 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009319 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004160 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.004731 |
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004808 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015338 |
| 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | 0.003912 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005440 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005148 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007398 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005148 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004675 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.004505 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005772 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004675 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004928 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004367 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004928 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.003900 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.007607 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005904 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004160 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.004731 |
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.004807 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.015338 |
| 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | -0.003912 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005440 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007398 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005148 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005148 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.004505 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005772 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004675 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004675 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004367 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004928 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004928 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.005904 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006203 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007862 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004444 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011943 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007250 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004922 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005083 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009055 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007049 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007620 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017312 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004727 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.014427 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015732 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015601 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005453 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006243 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004444 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.014427 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007250 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004922 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005083 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.009055 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007049 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007620 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006243 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.015601 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.017312 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.003885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5349 %
Double Excitation Contribution (+/-): 0.4602 % / 1.0049 %
||T1||/||T2|| : 8.2008
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 | 14 | | 0.699793 |
| 7 2 | 1 1 | 7 | | 0.699780 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.024464 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.024466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024209
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -198.8921936138035562
Iter. 1: Coupled cluster CCSD energy : -198.8921343022276744
Iter. 2: Coupled cluster CCSD energy : -198.8966814405337402
Iter. 3: Coupled cluster CCSD energy : -198.8968724646970827
Iter. 4: Coupled cluster CCSD energy : -198.8968894244107162
Iter. 5: Coupled cluster CCSD energy : -198.8969016668893346
Iter. 6: Coupled cluster CCSD energy : -198.8969005478374470
Iter. 7: Coupled cluster CCSD energy : -198.8969002824612460
Iter. 8: Coupled cluster CCSD energy : -198.8969002138249209
Iter. 9: Coupled cluster CCSD energy : -198.8969001979472182
Iter. 10: Coupled cluster CCSD energy : -198.8969001962126981
CCSD energy converged to within 0.10D-07 is -198.896900196213
Final 2-norm of the CC vector function: 1.16373130D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4102714617
Total RSTAR energy: -198.8921936138
Total CCSD energy: -198.8969001962
+--------------------------------------------+
! 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: 12175
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 1.0149992710 27.6195351353
2 1.1067917307 30.1173350247
3 1.2076952316 32.8630589545
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.881900925239535
@@ 1 2 -197.790108465504289
@@ 1 3 -197.689204964652106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3093 %
Double Excitation Contribution : 2.6907 %
||T1||/||T2|| : 6.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.691138 |
| 7 7 | 1 1 | 62 | | -0.691138 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.036169 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.036169 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.043162 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.043162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.032807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5630 %
Double Excitation Contribution : 3.4370 %
||T1||/||T2|| : 5.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.254574 |
| 6 6 | 1 1 | 55 | | 0.641960 |
| 7 7 | 1 1 | 62 | | 0.641960 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.040274 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.057105 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8235 %
Double Excitation Contribution : 3.1765 %
||T1||/||T2|| : 5.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.928828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.038039 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.042513 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.042513 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.051888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035645
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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 0.9463566826 25.7516752894
2 0.9883505773 26.8943872928
3 1.1485600722 31.2539094118
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.950543513629100
@@ 1 2 -197.908549618920659
@@ 1 3 -197.748340124052930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3622 %
Double Excitation Contribution (+/-): 0.2965 % / 0.3413 %
||T1||/||T2|| : 12.4819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.662931 |
| 7 7 | 1 1 | 62 | | 0.662931 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1883 %
Double Excitation Contribution (+/-): 0.2015 % / 0.6102 %
||T1||/||T2|| : 11.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.690518 |
| 7 7 | 1 1 | 62 | | -0.690518 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.2615 % / 0.7198 %
||T1||/||T2|| : 10.0449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.955258 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022047 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022047 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.030869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019813
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.6183886974 16.8272124362
2 0.9417077376 25.6251710614
3 1.2080588180 32.8729526443
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.278511498806239
@@ 2 2 -197.955192458611606
@@ 2 3 -197.688841378232752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1028 %
Double Excitation Contribution : 2.8972 %
||T1||/||T2|| : 5.7893
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 | 38 | | 0.954524 |
| 5 6 | 2 1 | 39 | | -0.217310 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046440 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.047791 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.038173 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.041332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9181 %
Double Excitation Contribution : 3.0819 %
||T1||/||T2|| : 5.6078
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 | 38 | | 0.211186 |
| 5 6 | 2 1 | 39 | | 0.944188 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.054090 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.040880 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.041955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3000 %
Double Excitation Contribution : 4.7000 %
||T1||/||T2|| : 4.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.963593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053026 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.055553 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.044615 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063704 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.075481 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.045321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043359
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.5721561777 15.5691615807
2 0.8975654527 24.4239983857
3 1.1709933170 31.8643490572
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.324744018469744
@@ 2 2 -197.999334743559189
@@ 2 3 -197.725906879174431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.2311 % / 0.6477 %
||T1||/||T2|| : 10.6204
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 | 38 | | 0.937421 |
| 5 6 | 2 1 | 39 | | -0.301184 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.025084 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0167 %
Double Excitation Contribution (+/-): 0.2366 % / 0.7467 %
||T1||/||T2|| : 10.0349
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 | 38 | | 0.295671 |
| 5 6 | 2 1 | 39 | | 0.928561 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5765 %
Double Excitation Contribution (+/-): 0.3601 % / 1.0634 %
||T1||/||T2|| : 8.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.937594 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.026502 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.027552 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.035377 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.036828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.6183886974 16.8272124362
2 0.9417077376 25.6251710614
3 1.2080588180 32.8729526443
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.278511498806267
@@ 3 2 -197.955192458611634
@@ 3 3 -197.688841378232752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1028 %
Double Excitation Contribution : 2.8972 %
||T1||/||T2|| : 5.7893
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 | 41 | | 0.954524 |
| 5 7 | 2 1 | 42 | | -0.217310 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046440 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.038173 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.047791 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.041332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9181 %
Double Excitation Contribution : 3.0819 %
||T1||/||T2|| : 5.6078
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 | 41 | | 0.211186 |
| 5 7 | 2 1 | 42 | | 0.944188 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.040880 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.054090 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.041955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3000 %
Double Excitation Contribution : 4.7000 %
||T1||/||T2|| : 4.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.963593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053026 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.055553 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.044615 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.045321 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063704 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.075481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043359
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.5721561777 15.5691615807
2 0.8975654527 24.4239983857
3 1.1709933170 31.8643490572
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.324744018469772
@@ 3 2 -197.999334743559217
@@ 3 3 -197.725906879174431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.2311 % / 0.6477 %
||T1||/||T2|| : 10.6204
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 | 41 | | 0.937421 |
| 5 7 | 2 1 | 42 | | -0.301184 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.025084 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0167 %
Double Excitation Contribution (+/-): 0.2366 % / 0.7467 %
||T1||/||T2|| : 10.0349
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 | 41 | | 0.295671 |
| 5 7 | 2 1 | 42 | | 0.928561 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5765 %
Double Excitation Contribution (+/-): 0.3601 % / 1.0634 %
||T1||/||T2|| : 8.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.937594 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.026502 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.027552 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.035377 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.036828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 1.0120519967 27.5393357236
2 1.0149995689 27.6195432410
3 1.3020993676 35.4319261716
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.884848199477290
@@ 4 2 -197.881900627358959
@@ 4 3 -197.594800828600427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2324 %
Double Excitation Contribution : 2.7676 %
||T1||/||T2|| : 5.9273
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 | 31 | | -0.689226 |
| 7 6 | 1 1 | 24 | | 0.689226 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038035 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038035 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038035 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8621 %
Double Excitation Contribution : 3.1379 %
||T1||/||T2|| : 5.5559
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 | 31 | | 0.689547 |
| 7 6 | 1 1 | 24 | | 0.689547 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045597 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.040519 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040519 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0772 %
Double Excitation Contribution : 4.9228 %
||T1||/||T2|| : 4.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.684294 |
| 3 2 | 1 1 | 7 | | 0.684243 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.053505 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.056699 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.045089 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.053510 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.045093 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.056703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044375
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.9883496536 26.8943621576
2 1.0120669897 27.5397437027
3 1.2910330534 35.1307964437
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.908550542623800
@@ 4 2 -197.884833206520028
@@ 4 3 -197.605867142818340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1883 %
Double Excitation Contribution (+/-): 0.2014 % / 0.6103 %
||T1||/||T2|| : 11.0544
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 | 31 | | 0.690517 |
| 7 6 | 1 1 | 24 | | 0.690518 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005684 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004669 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005381 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005423 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.005014 |
| 8 1 6 2 | 3 6 1 1 | 40 20 | (-) 1066 | 0.003676 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005684 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005423 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.005014 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005381 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004566 |
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005112 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004548 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006076 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004669 |
| 4 5 2 6 | 3 6 1 1 | 17 43 | (-) 2285 | 0.003676 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006076 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004566 |
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005112 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004548 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003939 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004272 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004071 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004071 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006147 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006147 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007864 |
| 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003663 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004359 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010220 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011902 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004236 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004321 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010259 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003802 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005861 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003889 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005593 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009622 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006521 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009204 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017728 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013829 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014388 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.003983 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004359 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013829 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007864 |
| 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003663 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004321 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010259 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003802 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005861 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003889 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.003983 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005593 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009622 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006521 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009204 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014388 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017728 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010220 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011902 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004236 |
| 3 6 5 1 | 2 1 1 2 | 33 8 | (-) 5843 | -0.003724 |
| 7 2 1 5 | 1 2 2 1 | 8 33 | (-) 7168 | 0.003724 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | 0.003940 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | 0.003759 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | 0.003940 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004420 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004420 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.005476 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006285 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004827 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.005476 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006285 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004827 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006778 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.004500 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.012747 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.014025 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004276 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010135 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008236 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004843 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.004500 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.012747 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.014025 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004276 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007260 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006532 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.003797 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006778 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007260 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006532 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.003797 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010135 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008236 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004843 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005269 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.003838 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004168 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005269 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.003838 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.003604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0429 %
Double Excitation Contribution (+/-): 0.2154 % / 0.7417 %
||T1||/||T2|| : 10.1727
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 | 31 | | -0.695793 |
| 7 6 | 1 1 | 24 | | 0.695792 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021601 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5235 %
Double Excitation Contribution (+/-): 0.3827 % / 1.0938 %
||T1||/||T2|| : 8.1687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689899 |
| 3 2 | 1 1 | 7 | | 0.689845 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.028206 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.028208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024302
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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 0.8113880378 22.0789916393
2 0.8588828951 23.3713924503
3 1.0777479768 29.3270142791
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.085512158435108
@@ 5 2 -198.038017301098165
@@ 5 3 -197.819152219378566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0913 %
Double Excitation Contribution : 2.9087 %
||T1||/||T2|| : 5.7775
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 | 56 | | -0.695022 |
| 3 7 | 1 1 | 63 | | 0.695022 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.053366 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.042292 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053366 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.042292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8508 %
Double Excitation Contribution : 3.1492 %
||T1||/||T2|| : 5.5457
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 | 56 | | 0.686919 |
| 3 7 | 1 1 | 63 | | 0.686919 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052468 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.037185 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.039477 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.037185 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052468 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.039477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6698 %
Double Excitation Contribution : 3.3302 %
||T1||/||T2|| : 5.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.959488 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.047447 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.071235 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.048846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036498
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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 0.7599652452 20.6797062720
2 0.7921493621 21.5554806437
3 1.0183887123 27.7117665257
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.136934951062102
@@ 5 2 -198.104750834113787
@@ 5 3 -197.878511483904504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2502 %
Double Excitation Contribution (+/-): 0.2523 % / 0.4975 %
||T1||/||T2|| : 11.5052
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 | 56 | | 0.694626 |
| 3 7 | 1 1 | 63 | | 0.694626 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018744 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1390 %
Double Excitation Contribution (+/-): 0.2210 % / 0.6400 %
||T1||/||T2|| : 10.7306
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 | 56 | | 0.700872 |
| 3 7 | 1 1 | 63 | | -0.700872 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.019487 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019340 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.019487 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1046 %
Double Excitation Contribution (+/-): 0.2475 % / 0.6478 %
||T1||/||T2|| : 10.5208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.935068 |
| 5 1 | 2 2 | 16 | | -0.300633 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.022879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018925
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.7087029765 19.2847889854
2 0.8830009421 24.0276778933
3 1.1044057878 30.0524102143
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.188197219672787
@@ 6 2 -198.013899254111692
@@ 6 3 -197.792494408459049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8716 %
Double Excitation Contribution : 3.1284 %
||T1||/||T2|| : 5.5647
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 | 39 | | 0.974074 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.041581 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.044071 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043252 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.036186 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061059 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.044007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6152 %
Double Excitation Contribution : 3.3848 %
||T1||/||T2|| : 5.3427
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 | 40 | | 0.964425 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.039531 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.064330 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048528 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1707 %
Double Excitation Contribution : 4.8293 %
||T1||/||T2|| : 4.4392
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 | 15 | | 0.924013 |
| 5 2 | 2 1 | 16 | | -0.260135 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.074951 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048428 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074319 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047725 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043951
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.6898828158 18.7726663615
2 0.8731113327 23.7585679335
3 1.0646340904 28.9701672762
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.207017380379966
@@ 6 2 -198.023788863464461
@@ 6 3 -197.832266105837363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0716 %
Double Excitation Contribution (+/-): 0.2550 % / 0.6734 %
||T1||/||T2|| : 10.3303
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 | 39 | | 0.987315 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.020876 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023087 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026733 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0082 %
Double Excitation Contribution (+/-): 0.2415 % / 0.7504 %
||T1||/||T2|| : 9.9912
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 | 40 | | 0.976904 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.019928 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029182 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024897 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5734 %
Double Excitation Contribution (+/-): 0.3368 % / 1.0898 %
||T1||/||T2|| : 8.3125
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 | 15 | | 0.902540 |
| 5 2 | 2 1 | 16 | | -0.350614 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037963 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.026620 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024265 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023888
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.7087029765 19.2847889854
2 0.8830009421 24.0276778933
3 1.1044057878 30.0524102143
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.188197219672787
@@ 7 2 -198.013899254111720
@@ 7 3 -197.792494408459049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8716 %
Double Excitation Contribution : 3.1284 %
||T1||/||T2|| : 5.5647
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 | 42 | | 0.974074 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.041581 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.044071 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.036186 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043252 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.044007 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6152 %
Double Excitation Contribution : 3.3848 %
||T1||/||T2|| : 5.3427
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 | 43 | | 0.964425 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.039531 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041946 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048528 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.064330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1707 %
Double Excitation Contribution : 4.8293 %
||T1||/||T2|| : 4.4392
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 | 18 | | 0.924013 |
| 5 3 | 2 1 | 19 | | -0.260135 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.074951 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074319 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048428 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047725 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.047911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043951
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.6898828158 18.7726663615
2 0.8731113327 23.7585679335
3 1.0646340904 28.9701672762
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.207017380379966
@@ 7 2 -198.023788863464461
@@ 7 3 -197.832266105837363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0716 %
Double Excitation Contribution (+/-): 0.2550 % / 0.6734 %
||T1||/||T2|| : 10.3303
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 | 42 | | 0.987315 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.020876 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023087 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022744 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0082 %
Double Excitation Contribution (+/-): 0.2415 % / 0.7504 %
||T1||/||T2|| : 9.9912
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 | 43 | | 0.976904 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.019928 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021756 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024897 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5734 %
Double Excitation Contribution (+/-): 0.3368 % / 1.0898 %
||T1||/||T2|| : 8.3125
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 | 18 | | 0.902540 |
| 5 3 | 2 1 | 19 | | -0.350614 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037963 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.026620 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034914 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023888
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.8113880636 22.0789923415
2 0.8134376154 22.1347634832
3 1.5071661716 41.0120777637
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.085512132631919
@@ 8 2 -198.083462580824204
@@ 8 3 -197.389734024612608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0912 %
Double Excitation Contribution : 2.9088 %
||T1||/||T2|| : 5.7774
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 | 31 | | 0.695022 |
| 3 6 | 1 1 | 24 | | 0.695022 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039366 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2315 %
Double Excitation Contribution : 2.7685 %
||T1||/||T2|| : 5.9262
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 | 31 | | -0.695297 |
| 3 6 | 1 1 | 24 | | 0.695297 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.038743 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.038743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.033278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1815 %
Double Excitation Contribution : 4.8185 %
||T1||/||T2|| : 4.4445
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 | 14 | | 0.688367 |
| 7 2 | 1 1 | 7 | | 0.688317 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.052918 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.052922 |
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.051687 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.051691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043902
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.7921497437 21.5554910271
2 0.8147662323 22.1709169886
3 1.4942215896 40.6598377693
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.104750452531789
@@ 8 2 -198.082133963904937
@@ 8 3 -197.402678606618423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1390 %
Double Excitation Contribution (+/-): 0.2210 % / 0.6400 %
||T1||/||T2|| : 10.7307
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 | 31 | | 0.700872 |
| 3 6 | 1 1 | 24 | | 0.700873 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018826 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0577 %
Double Excitation Contribution (+/-): 0.2431 % / 0.6991 %
||T1||/||T2|| : 10.2532
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 | 31 | | -0.701790 |
| 3 6 | 1 1 | 24 | | 0.701790 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005989 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005989 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005199 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.005199 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006877 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.006877 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015004 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.015004 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005606 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005378 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.005606 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005378 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004417 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.004613 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004417 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.004613 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008151 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.005918 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005918 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.008151 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007076 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007076 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011242 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.006886 |
| 1 7 5 6 | 13 7 1 1 | 55 30 | (-) 2056 | 0.004004 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.013269 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.004850 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008679 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007019 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007035 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006886 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005064 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004555 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005064 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.011242 |
| 7 6 3 7 | 3 4 1 1 | 38 34 | (-) 2315 | -0.004004 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005144 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005144 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007019 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007035 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007269 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008679 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.005040 |
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.003991 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.013651 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005918 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005399 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006096 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005399 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004974 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.005852 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006021 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | 0.005094 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004974 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005481 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.005608 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005481 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.005277 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.010508 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.009286 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003903 |
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | -0.003903 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.005040 |
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.003991 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.013651 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005918 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006096 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005399 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005399 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005852 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006021 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.005094 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004974 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004974 |
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003903 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.005608 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005481 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003903 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005481 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.009286 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007269 |
| 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003941 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004963 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011502 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008194 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005589 |
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004004 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004394 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010339 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.005899 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.006954 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019130 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004555 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015858 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013269 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016106 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004850 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005243 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004963 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.015858 |
| 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | -0.003941 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.008194 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005589 |
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | -0.004004 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004394 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010339 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.005899 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.006954 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005243 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016107 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019130 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.003883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4411 %
Double Excitation Contribution (+/-): 0.3720 % / 1.1869 %
||T1||/||T2|| : 7.9466
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 | 14 | | 0.699023 |
| 7 2 | 1 1 | 7 | | 0.699004 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.027280 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.027281 |
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.026611 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.026612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024971
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -198.8969001962126981
Iter. 1: Coupled cluster CC3 energy : -198.9075495607582695
Iter. 2: Coupled cluster CC3 energy : -198.9073465324442509
Iter. 3: Coupled cluster CC3 energy : -198.9074774367954603
Iter. 4: Coupled cluster CC3 energy : -198.9074953376488395
Iter. 5: Coupled cluster CC3 energy : -198.9074913633353674
Iter. 6: Coupled cluster CC3 energy : -198.9074915377570676
Iter. 7: Coupled cluster CC3 energy : -198.9074915625328117
Iter. 8: Coupled cluster CC3 energy : -198.9074915394519394
Iter. 9: Coupled cluster CC3 energy : -198.9074915389019793
CC3 energy converged to within 0.10D-07 is -198.907491538902
Final 2-norm of the CC vector function: 9.32401941D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4102714617
Total RSTAR energy: -198.8969001962
Total CC3 energy: -198.9074915389
+--------------------------------------------+
! 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: 12175
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= 1.207695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0165208271 27.6609387832
2 1.1072414440 30.1295723466
3 1.2077054157 32.8633360789
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.890970711819875
@@ 1 2 -197.800250094875878
@@ 1 3 -197.699786123207076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6986 %
Double Excitation Contribution : 3.3014 %
||T1||/||T2|| : 5.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.688819 |
| 7 7 | 1 1 | 62 | | -0.688819 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039281 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039281 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049114 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.049114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3237 %
Double Excitation Contribution : 4.6763 %
||T1||/||T2|| : 4.5149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.250540 |
| 6 6 | 1 1 | 55 | | 0.638133 |
| 7 7 | 1 1 | 62 | | 0.638133 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047130 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068454 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.047130 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048714 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0413 %
Double Excitation Contribution : 3.9587 %
||T1||/||T2|| : 4.9255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.925854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.042424 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.050988 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.050988 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.056438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.196001
Printed all double excitations greater than 0.039793
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= 1.207705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016521 27.660939
2 1.107241 30.129573
3 1.207705 32.863337
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.699786104682914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6986 %
Double Excitation Contribution : 3.3014 %
||T1||/||T2|| : 5.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.688819 |
| 7 7 | 1 1 | 62 | | -0.688819 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039281 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039281 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049114 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.049114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3237 %
Double Excitation Contribution : 4.6763 %
||T1||/||T2|| : 4.5149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.250540 |
| 6 6 | 1 1 | 55 | | 0.638133 |
| 7 7 | 1 1 | 62 | | 0.638133 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047130 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068454 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.047130 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048714 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0413 %
Double Excitation Contribution : 3.9587 %
||T1||/||T2|| : 4.9255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.925854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.042424 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.050988 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.050988 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.056438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.196001
Printed all double excitations greater than 0.039793
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= 1.107241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016430 27.658456
2 1.107133 30.126610
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= 1.107133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016429 27.658451
2 1.107132 30.126604
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.800359175305687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7151 %
Double Excitation Contribution : 3.2849 %
||T1||/||T2|| : 5.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.688878 |
| 7 7 | 1 1 | 62 | | -0.688878 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039200 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039200 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.048938 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.048938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3628 %
Double Excitation Contribution : 4.6372 %
||T1||/||T2|| : 4.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.250469 |
| 6 6 | 1 1 | 55 | | 0.638332 |
| 7 7 | 1 1 | 62 | | 0.638332 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.046936 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068121 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046936 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048177 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043068
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016352 27.656349
Converged root to diff. 0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.891139369909411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7292 %
Double Excitation Contribution : 3.2708 %
||T1||/||T2|| : 5.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.688932 |
| 7 7 | 1 1 | 62 | | -0.688932 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039127 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039127 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.048793 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.048793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036171
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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= 1.148560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9493671974 25.8335955642
2 0.9906325403 26.9564826637
3 1.1496536898 31.2836682616
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.958124341524098
@@ 1 2 -197.916858998649104
@@ 1 3 -197.757837849099957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2463 %
Double Excitation Contribution (+/-): 0.3615 % / 0.3922 %
||T1||/||T2|| : 11.4748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.662436 |
| 7 7 | 1 1 | 62 | | 0.662436 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0331 %
Double Excitation Contribution (+/-): 0.2395 % / 0.7274 %
||T1||/||T2|| : 10.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.689755 |
| 7 7 | 1 1 | 62 | | -0.689755 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7946 %
Double Excitation Contribution (+/-): 0.3257 % / 0.8797 %
||T1||/||T2|| : 9.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.954880 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026041 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026041 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021958
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= 1.149654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949369 25.833656
2 0.990635 26.956547
3 1.149656 31.283740
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.757835197441437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2463 %
Double Excitation Contribution (+/-): 0.3615 % / 0.3922 %
||T1||/||T2|| : 11.4748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.662436 |
| 7 7 | 1 1 | 62 | | 0.662436 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0331 %
Double Excitation Contribution (+/-): 0.2395 % / 0.7274 %
||T1||/||T2|| : 10.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.689755 |
| 7 7 | 1 1 | 62 | | -0.689755 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7946 %
Double Excitation Contribution (+/-): 0.3257 % / 0.8797 %
||T1||/||T2|| : 9.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.954880 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026041 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026041 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021958
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949175 25.828366
2 0.990461 26.951807
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949175 25.828357
2 0.990460 26.951797
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.917031179942398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2506 %
Double Excitation Contribution (+/-): 0.3589 % / 0.3905 %
||T1||/||T2|| : 11.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.662467 |
| 7 7 | 1 1 | 62 | | 0.662467 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0389 %
Double Excitation Contribution (+/-): 0.2382 % / 0.7229 %
||T1||/||T2|| : 10.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.689790 |
| 7 7 | 1 1 | 62 | | -0.689790 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019607
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949132 25.827186
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.958359870376029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2516 %
Double Excitation Contribution (+/-): 0.3583 % / 0.3901 %
||T1||/||T2|| : 11.5162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.662474 |
| 7 7 | 1 1 | 62 | | 0.662474 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017302
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.208059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6204627461 16.8836501734
2 0.9408189696 25.6009864542
3 1.2077375590 32.8642107426
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.287028792752210
@@ 2 2 -197.966672569286203
@@ 2 3 -197.699753979906518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4847 %
Double Excitation Contribution : 3.5153 %
||T1||/||T2|| : 5.2390
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 | 38 | | 0.950436 |
| 5 6 | 2 1 | 39 | | -0.220249 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052540 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056432 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046847 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1966 %
Double Excitation Contribution : 3.8034 %
||T1||/||T2|| : 5.0291
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 | 38 | | 0.214573 |
| 5 6 | 2 1 | 39 | | 0.939606 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067466 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.052745 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7198 %
Double Excitation Contribution : 6.2802 %
||T1||/||T2|| : 3.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.956199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.059074 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.064925 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.051889 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.051575 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084846 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.087211 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.066169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050121
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= 1.207738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620462 16.883635
2 0.940819 25.600986
3 1.207737 32.864198
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 -197.699754440943707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4847 %
Double Excitation Contribution : 3.5153 %
||T1||/||T2|| : 5.2390
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 | 38 | | 0.950436 |
| 5 6 | 2 1 | 39 | | -0.220248 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052540 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056433 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046847 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1966 %
Double Excitation Contribution : 3.8034 %
||T1||/||T2|| : 5.0291
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 | 38 | | 0.214571 |
| 5 6 | 2 1 | 39 | | 0.939607 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067466 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.052745 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7198 %
Double Excitation Contribution : 6.2802 %
||T1||/||T2|| : 3.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.956199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.059074 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.064925 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.051889 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.051575 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084846 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.087211 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.066169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050121
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= 0.940819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620154 16.875241
2 0.940915 25.603591
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.966576870434778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5285 %
Double Excitation Contribution : 3.4715 %
||T1||/||T2|| : 5.2732
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 | 38 | | 0.950835 |
| 5 6 | 2 1 | 39 | | -0.219611 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052142 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.055717 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046107 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2483 %
Double Excitation Contribution : 3.7517 %
||T1||/||T2|| : 5.0650
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 | 38 | | 0.213547 |
| 5 6 | 2 1 | 39 | | 0.940116 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.066345 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.051704 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038739
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619868 16.867456
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619867 16.867447
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.287624248631232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5733 %
Double Excitation Contribution : 3.4267 %
||T1||/||T2|| : 5.3087
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 | 38 | | 0.951218 |
| 5 6 | 2 1 | 39 | | -0.219065 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.054989 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.045357 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037023
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.170993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5743994064 15.6302029368
2 0.8970575930 24.4101788208
3 1.1708300669 31.8599067946
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.333092132527781
@@ 2 2 -198.010433945929123
@@ 2 3 -197.736661472016010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9366 %
Double Excitation Contribution (+/-): 0.2809 % / 0.7824 %
||T1||/||T2|| : 9.6458
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 | 38 | | 0.934655 |
| 5 6 | 2 1 | 39 | | -0.305897 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029662 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020965 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7685 %
Double Excitation Contribution (+/-): 0.2980 % / 0.9335 %
||T1||/||T2|| : 8.9556
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 | 38 | | 0.301683 |
| 5 6 | 2 1 | 39 | | 0.925177 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023873 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022576 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0042 %
Double Excitation Contribution (+/-): 0.4963 % / 1.4995 %
||T1||/||T2|| : 7.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.937313 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.031669 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031908 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.050685 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042436 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.034114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028255
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= 1.170830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574399 15.630192
2 0.897057 24.410173
3 1.170830 31.859893
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.736661969877474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9366 %
Double Excitation Contribution (+/-): 0.2809 % / 0.7824 %
||T1||/||T2|| : 9.6458
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 | 38 | | 0.934655 |
| 5 6 | 2 1 | 39 | | -0.305896 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029662 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020965 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7685 %
Double Excitation Contribution (+/-): 0.2980 % / 0.9335 %
||T1||/||T2|| : 8.9556
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 | 38 | | 0.301682 |
| 5 6 | 2 1 | 39 | | 0.925177 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023873 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022576 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0042 %
Double Excitation Contribution (+/-): 0.4963 % / 1.4995 %
||T1||/||T2|| : 7.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.937313 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.031669 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031908 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.050685 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042436 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.034114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028255
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= 0.897057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574120 15.622613
2 0.897082 24.410842
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.010409559689577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.2774 % / 0.7731 %
||T1||/||T2|| : 9.7052
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 | 38 | | 0.935019 |
| 5 6 | 2 1 | 39 | | -0.305084 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029309 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020656 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7865 %
Double Excitation Contribution (+/-): 0.2934 % / 0.9202 %
||T1||/||T2|| : 9.0224
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 | 38 | | 0.300455 |
| 5 6 | 2 1 | 39 | | 0.925683 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023393 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022076 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022032
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573874 15.615907
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573874 15.615896
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 -198.333617920954055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9626 %
Double Excitation Contribution (+/-): 0.2739 % / 0.7635 %
||T1||/||T2|| : 9.7669
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 | 38 | | 0.935374 |
| 5 6 | 2 1 | 39 | | -0.304303 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.028929 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020371
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.208059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6204627461 16.8836501734
2 0.9408189696 25.6009864542
3 1.2077375590 32.8642107426
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.287028792752210
@@ 3 2 -197.966672569286175
@@ 3 3 -197.699753979906546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4847 %
Double Excitation Contribution : 3.5153 %
||T1||/||T2|| : 5.2390
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 | 41 | | 0.950436 |
| 5 7 | 2 1 | 42 | | -0.220249 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052540 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046847 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056432 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1966 %
Double Excitation Contribution : 3.8034 %
||T1||/||T2|| : 5.0291
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 | 41 | | 0.214573 |
| 5 7 | 2 1 | 42 | | 0.939606 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.052745 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067466 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7198 %
Double Excitation Contribution : 6.2802 %
||T1||/||T2|| : 3.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.956199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.059074 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.051889 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.064925 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.051575 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.066169 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084846 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.087211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050121
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= 1.207738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620462 16.883635
2 0.940819 25.600986
3 1.207737 32.864198
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 -197.699754440943735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4847 %
Double Excitation Contribution : 3.5153 %
||T1||/||T2|| : 5.2390
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 | 41 | | 0.950436 |
| 5 7 | 2 1 | 42 | | -0.220248 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052540 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046847 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056433 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1966 %
Double Excitation Contribution : 3.8034 %
||T1||/||T2|| : 5.0291
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 | 41 | | 0.214571 |
| 5 7 | 2 1 | 42 | | 0.939607 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.052745 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067466 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7198 %
Double Excitation Contribution : 6.2802 %
||T1||/||T2|| : 3.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.956199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.059074 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.051889 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.064925 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.051575 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.066169 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084846 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.087211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050121
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= 0.940819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620154 16.875241
2 0.940915 25.603591
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.966576870434778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5285 %
Double Excitation Contribution : 3.4715 %
||T1||/||T2|| : 5.2732
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 | 41 | | 0.950835 |
| 5 7 | 2 1 | 42 | | -0.219611 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052142 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046107 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.055717 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2483 %
Double Excitation Contribution : 3.7517 %
||T1||/||T2|| : 5.0650
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 | 41 | | 0.213547 |
| 5 7 | 2 1 | 42 | | 0.940116 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.051704 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.066345 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038739
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619868 16.867456
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619867 16.867447
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.287624248631232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5733 %
Double Excitation Contribution : 3.4267 %
||T1||/||T2|| : 5.3087
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 | 41 | | 0.951218 |
| 5 7 | 2 1 | 42 | | -0.219065 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.045357 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.054989 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037023
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.170993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5743994064 15.6302029368
2 0.8970575930 24.4101788208
3 1.1708300669 31.8599067946
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.333092132527781
@@ 3 2 -198.010433945929123
@@ 3 3 -197.736661472016038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9366 %
Double Excitation Contribution (+/-): 0.2809 % / 0.7824 %
||T1||/||T2|| : 9.6458
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 | 41 | | 0.934655 |
| 5 7 | 2 1 | 42 | | -0.305897 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020965 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029662 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7685 %
Double Excitation Contribution (+/-): 0.2980 % / 0.9335 %
||T1||/||T2|| : 8.9556
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 | 41 | | 0.301683 |
| 5 7 | 2 1 | 42 | | 0.925177 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029475 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023873 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0042 %
Double Excitation Contribution (+/-): 0.4963 % / 1.4995 %
||T1||/||T2|| : 7.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.937313 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.031669 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031908 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.034114 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.050685 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028255
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= 1.170830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574399 15.630192
2 0.897057 24.410173
3 1.170830 31.859893
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.736661969877503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9366 %
Double Excitation Contribution (+/-): 0.2809 % / 0.7824 %
||T1||/||T2|| : 9.6458
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 | 41 | | 0.934655 |
| 5 7 | 2 1 | 42 | | -0.305896 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020965 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029662 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7685 %
Double Excitation Contribution (+/-): 0.2980 % / 0.9335 %
||T1||/||T2|| : 8.9556
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 | 41 | | 0.301682 |
| 5 7 | 2 1 | 42 | | 0.925177 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029475 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023873 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0042 %
Double Excitation Contribution (+/-): 0.4963 % / 1.4995 %
||T1||/||T2|| : 7.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.937313 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.031669 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031908 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.034114 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.050685 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028255
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= 0.897057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574120 15.622613
2 0.897082 24.410842
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.010409559689577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.2774 % / 0.7731 %
||T1||/||T2|| : 9.7052
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 | 41 | | 0.935019 |
| 5 7 | 2 1 | 42 | | -0.305084 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020656 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029309 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7865 %
Double Excitation Contribution (+/-): 0.2934 % / 0.9202 %
||T1||/||T2|| : 9.0224
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 | 41 | | 0.300455 |
| 5 7 | 2 1 | 42 | | 0.925683 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028919 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023393 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022032
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573874 15.615907
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573874 15.615896
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 -198.333617920954055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9626 %
Double Excitation Contribution (+/-): 0.2739 % / 0.7635 %
||T1||/||T2|| : 9.7669
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 | 41 | | 0.935374 |
| 5 7 | 2 1 | 42 | | -0.304303 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.028929 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020371
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.302099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0142293153 27.5985835766
2 1.0166154040 27.6635123514
3 1.2868125969 35.0159519809
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.893262223565728
@@ 4 2 -197.890876134922820
@@ 4 3 -197.620678941986682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6874 %
Double Excitation Contribution : 3.3126 %
||T1||/||T2|| : 5.4026
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 | 31 | | -0.687122 |
| 7 6 | 1 1 | 24 | | 0.687122 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043924 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043924 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043924 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0933 %
Double Excitation Contribution : 3.9067 %
||T1||/||T2|| : 4.9595
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 | 31 | | 0.686652 |
| 7 6 | 1 1 | 24 | | 0.686652 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.051454 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046811 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046811 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.051454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8430 %
Double Excitation Contribution : 96.1570 %
||T1||/||T2|| : 0.1999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.137276 |
| 3 2 | 1 1 | 7 | | 0.137275 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.787194 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.354272 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.354273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.039207
Printed all double excitations greater than 0.196119
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= 1.286813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.014213 27.598134
2 1.016601 27.663127
3 1.287420 35.032472
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= 1.287420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.014214 27.598159
2 1.016602 27.663150
3 1.287396 35.031822
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.620095744736176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6895 %
Double Excitation Contribution : 3.3105 %
||T1||/||T2|| : 5.4043
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 | 31 | | -0.687131 |
| 7 6 | 1 1 | 24 | | 0.687131 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043904 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043904 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043904 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196662
Printed all double excitations greater than 0.036390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0965 %
Double Excitation Contribution : 3.9035 %
||T1||/||T2|| : 4.9617
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 | 31 | | 0.686664 |
| 7 6 | 1 1 | 24 | | 0.686664 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.051432 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046787 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046787 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.051432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196058
Printed all double excitations greater than 0.039514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1504 %
Double Excitation Contribution : 95.8496 %
||T1||/||T2|| : 0.2081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.142844 |
| 3 2 | 1 1 | 7 | | 0.142844 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.785416 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.354085 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.354085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.040745
Printed all double excitations greater than 0.195806
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= 1.016602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013920 27.590176
2 1.016351 27.656320
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= 1.016351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013920 27.590167
2 1.016351 27.656312
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.891140737640939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7258 %
Double Excitation Contribution : 3.2742 %
||T1||/||T2|| : 5.4352
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 | 31 | | -0.687277 |
| 7 6 | 1 1 | 24 | | 0.687277 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043466 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043466 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043466 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1530 %
Double Excitation Contribution : 3.8470 %
||T1||/||T2|| : 4.9994
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 | 31 | | 0.686877 |
| 7 6 | 1 1 | 24 | | 0.686877 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.050986 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046320 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046320 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.050986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039228
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013917 27.590080
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.893574707444714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7258 %
Double Excitation Contribution : 3.2742 %
||T1||/||T2|| : 5.4352
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 | 31 | | -0.687277 |
| 7 6 | 1 1 | 24 | | 0.687277 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043466 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043466 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043466 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036190
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.291033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9907996168 26.9610290470
2 1.0140340871 27.5932711469
3 1.2392409951 33.7214628457
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.916691922130894
@@ 4 2 -197.893457451770303
@@ 4 3 -197.668250543827384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0272 %
Double Excitation Contribution (+/-): 0.2409 % / 0.7319 %
||T1||/||T2|| : 10.0895
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 | 31 | | 0.689730 |
| 7 6 | 1 1 | 24 | | 0.689730 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020567 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7857 %
Double Excitation Contribution (+/-): 0.2608 % / 0.9535 %
||T1||/||T2|| : 9.0194
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 | 31 | | -0.694754 |
| 7 6 | 1 1 | 24 | | 0.694754 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024568 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0470 %
Double Excitation Contribution (+/-): 1.3817 % / 96.5713 %
||T1||/||T2|| : 0.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.071641 |
| 3 2 | 1 1 | 7 | | 0.071641 |
| 6 7 | 1 1 | 31 | | -0.070051 |
| 7 6 | 1 1 | 24 | | 0.070051 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.798138 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.352313 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.352313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.028615
Printed all double excitations greater than 0.197942
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= 1.239241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990738 26.959362
2 1.013982 27.591850
3 1.241502 33.782976
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= 1.241502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990744 26.959503
2 1.013987 27.591992
3 1.241405 33.780355
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.666086314104319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0292 %
Double Excitation Contribution (+/-): 0.2404 % / 0.7303 %
||T1||/||T2|| : 10.1001
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 | 31 | | 0.689744 |
| 7 6 | 1 1 | 24 | | 0.689743 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020531 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7896 %
Double Excitation Contribution (+/-): 0.2602 % / 0.9502 %
||T1||/||T2|| : 9.0341
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 | 31 | | -0.694767 |
| 7 6 | 1 1 | 24 | | 0.694767 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024531 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0943 %
Double Excitation Contribution (+/-): 1.3846 % / 96.5211 %
||T1||/||T2|| : 0.1463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.073809 |
| 3 2 | 1 1 | 7 | | 0.073809 |
| 6 7 | 1 1 | 31 | | -0.069472 |
| 7 6 | 1 1 | 24 | | 0.069472 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.796584 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.353523 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.353523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.028944
Printed all double excitations greater than 0.197895
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= 1.013987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990482 26.952393
2 1.013761 27.585827
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= 1.013761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990482 26.952380
2 1.013760 27.585814
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.893731490907157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.2384 % / 0.7236 %
||T1||/||T2|| : 10.1465
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 | 31 | | 0.689791 |
| 7 6 | 1 1 | 24 | | 0.689791 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020354 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8061 %
Double Excitation Contribution (+/-): 0.2579 % / 0.9360 %
||T1||/||T2|| : 9.0972
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 | 31 | | -0.694836 |
| 7 6 | 1 1 | 24 | | 0.694836 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024339 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021853
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990463 26.951864
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.917028748211550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0388 %
Double Excitation Contribution (+/-): 0.2382 % / 0.7230 %
||T1||/||T2|| : 10.1509
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 | 31 | | 0.689795 |
| 7 6 | 1 1 | 24 | | 0.689795 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020337 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019608
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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= 1.077748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8133703402 22.1329328323
2 0.8609888546 23.4286985223
3 1.0786472252 29.3514840730
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.094121198698105
@@ 5 2 -198.046502684327805
@@ 5 3 -197.828844313661392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5170 %
Double Excitation Contribution : 3.4830 %
||T1||/||T2|| : 5.2641
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 | 56 | | -0.692904 |
| 3 7 | 1 1 | 63 | | 0.692904 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059345 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.047016 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059345 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1725 %
Double Excitation Contribution : 3.8275 %
||T1||/||T2|| : 5.0127
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 | 56 | | 0.684580 |
| 3 7 | 1 1 | 63 | | 0.684580 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059108 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043086 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044395 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043086 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059108 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9154 %
Double Excitation Contribution : 4.0846 %
||T1||/||T2|| : 4.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.955724 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.053455 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.077728 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.043506 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.043506 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040421
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= 1.078647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813372 22.132970
2 0.860991 23.428748
3 1.078649 29.351522
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.828842931336766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5170 %
Double Excitation Contribution : 3.4830 %
||T1||/||T2|| : 5.2641
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 | 56 | | -0.692904 |
| 3 7 | 1 1 | 63 | | 0.692904 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059345 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.047016 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059345 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1725 %
Double Excitation Contribution : 3.8275 %
||T1||/||T2|| : 5.0127
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 | 56 | | 0.684580 |
| 3 7 | 1 1 | 63 | | 0.684580 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059108 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043086 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044395 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043086 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059108 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9154 %
Double Excitation Contribution : 4.0846 %
||T1||/||T2|| : 4.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.955724 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.053455 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.077728 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.043506 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.043506 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040421
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= 0.860991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813145 22.126788
2 0.860679 23.420273
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= 0.860679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813144 22.126777
2 0.860679 23.420259
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.046812848159789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5482 %
Double Excitation Contribution : 3.4518 %
||T1||/||T2|| : 5.2887
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 | 56 | | -0.693018 |
| 3 7 | 1 1 | 63 | | 0.693018 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059007 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.046736 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059007 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.046736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2104 %
Double Excitation Contribution : 3.7896 %
||T1||/||T2|| : 5.0387
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 | 56 | | 0.684732 |
| 3 7 | 1 1 | 63 | | 0.684732 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058727 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042726 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044090 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042726 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058727 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038934
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813099 22.125548
Converged root to diff. 0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.094392599284220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5546 %
Double Excitation Contribution : 3.4454 %
||T1||/||T2|| : 5.2938
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 | 56 | | -0.693041 |
| 3 7 | 1 1 | 63 | | 0.693041 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.058936 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.046681 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058936 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.046681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037124
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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= 1.018389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7628978136 20.7595055202
2 0.7944621647 21.6184152035
3 1.0197397979 27.7485314355
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.144593725252122
@@ 5 2 -198.113029374216950
@@ 5 3 -197.887751740976483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1001 %
Double Excitation Contribution (+/-): 0.3033 % / 0.5966 %
||T1||/||T2|| : 10.4941
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 | 56 | | 0.694096 |
| 3 7 | 1 1 | 63 | | 0.694096 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021790 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9627 %
Double Excitation Contribution (+/-): 0.2672 % / 0.7701 %
||T1||/||T2|| : 9.7677
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 | 56 | | 0.700179 |
| 3 7 | 1 1 | 63 | | -0.700179 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022144 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022587 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022144 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9203 %
Double Excitation Contribution (+/-): 0.3033 % / 0.7764 %
||T1||/||T2|| : 9.5717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.933211 |
| 5 1 | 2 2 | 16 | | -0.303114 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.024748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020782
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= 1.019740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762901 20.759592
2 0.794465 21.618503
3 1.019742 27.748600
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.887749238213189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1001 %
Double Excitation Contribution (+/-): 0.3033 % / 0.5966 %
||T1||/||T2|| : 10.4941
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 | 56 | | 0.694096 |
| 3 7 | 1 1 | 63 | | 0.694096 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021790 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9627 %
Double Excitation Contribution (+/-): 0.2672 % / 0.7701 %
||T1||/||T2|| : 9.7677
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 | 56 | | 0.700179 |
| 3 7 | 1 1 | 63 | | -0.700179 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022144 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022587 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022144 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9203 %
Double Excitation Contribution (+/-): 0.3033 % / 0.7764 %
||T1||/||T2|| : 9.5717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.933211 |
| 5 1 | 2 2 | 16 | | -0.303114 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.024748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020782
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= 0.794465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762621 20.751979
2 0.794213 21.611637
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= 0.794213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762621 20.751965
2 0.794213 21.611622
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.113279010452118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1083 %
Double Excitation Contribution (+/-): 0.3005 % / 0.5911 %
||T1||/||T2|| : 10.5428
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 | 56 | | 0.694128 |
| 3 7 | 1 1 | 63 | | 0.694128 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021599 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9723 %
Double Excitation Contribution (+/-): 0.2647 % / 0.7630 %
||T1||/||T2|| : 9.8137
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 | 56 | | 0.700216 |
| 3 7 | 1 1 | 63 | | -0.700216 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021984 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022386 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021984 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020275
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762587 20.751055
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.144904271386594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1093 %
Double Excitation Contribution (+/-): 0.3002 % / 0.5905 %
||T1||/||T2|| : 10.5488
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 | 56 | | 0.694133 |
| 3 7 | 1 1 | 63 | | 0.694133 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021580 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018875
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.104406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7105163281 19.3341327926
2 0.8848128890 24.0769834753
3 1.1036018935 30.0305351396
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.196975210758694
@@ 6 2 -198.022678649946073
@@ 6 3 -197.803889645375619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1887 %
Double Excitation Contribution : 3.8113 %
||T1||/||T2|| : 5.0237
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 | 39 | | 0.970847 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045140 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049804 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048727 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041806 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070721 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8023 %
Double Excitation Contribution : 4.1977 %
||T1||/||T2|| : 4.7773
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 | 40 | | 0.960401 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042517 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073911 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.057500 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3192 %
Double Excitation Contribution : 6.6808 %
||T1||/||T2|| : 3.7374
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 | 15 | | 0.913599 |
| 5 2 | 2 1 | 16 | | -0.260378 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.085475 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.070748 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104465 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.053963 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.057083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051694
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= 1.103602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710515 19.334093
2 0.884812 24.076946
3 1.103601 30.030517
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.803890303168970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1887 %
Double Excitation Contribution : 3.8113 %
||T1||/||T2|| : 5.0237
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 | 39 | | 0.970847 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045140 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049804 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048727 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041806 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070721 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8023 %
Double Excitation Contribution : 4.1977 %
||T1||/||T2|| : 4.7773
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 | 40 | | 0.960401 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042517 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073911 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.057500 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3192 %
Double Excitation Contribution : 6.6808 %
||T1||/||T2|| : 3.7374
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 | 15 | | 0.913599 |
| 5 2 | 2 1 | 16 | | -0.260378 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.085475 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.070748 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104465 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.053963 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.057083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051694
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= 0.884812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710245 19.326759
2 0.884565 24.070235
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= 0.884565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710245 19.326748
2 0.884565 24.070225
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.022927004061557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2272 %
Double Excitation Contribution : 3.7728 %
||T1||/||T2|| : 5.0503
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 | 39 | | 0.971033 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045004 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049481 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048400 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041461 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070117 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0702 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 | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.960634 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042410 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073326 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.056930 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040749
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710062 19.321773
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710062 19.321766
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.197429691241950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2546 %
Double Excitation Contribution : 3.7454 %
||T1||/||T2|| : 5.0695
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 | 39 | | 0.971170 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.044904 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049249 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048169 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041218 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.069686 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.051632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038706
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.064634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6922664659 18.8375287785
2 0.8756335440 23.8272007918
3 1.0639892537 28.9526203772
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.215225073029359
@@ 6 2 -198.031857994943692
@@ 6 3 -197.843502285219557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution (+/-): 0.3130 % / 0.8233 %
||T1||/||T2|| : 9.3276
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 | 39 | | 0.986324 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022665 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026266 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021484 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031214 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.2995 % / 0.9295 %
||T1||/||T2|| : 8.9649
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 | 40 | | 0.975701 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033880 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023380 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029330 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution (+/-): 0.4428 % / 1.5203 %
||T1||/||T2|| : 7.0668
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 | 15 | | 0.898664 |
| 5 2 | 2 1 | 16 | | -0.353256 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.043812 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029541 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035124 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.048720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
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= 1.063989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692265 18.837478
2 0.875632 23.827150
3 1.063988 28.952579
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.843503803567387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution (+/-): 0.3130 % / 0.8233 %
||T1||/||T2|| : 9.3276
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 | 39 | | 0.986324 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022665 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026266 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021484 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031214 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.2995 % / 0.9295 %
||T1||/||T2|| : 8.9649
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 | 40 | | 0.975702 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033880 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023380 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029330 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution (+/-): 0.4428 % / 1.5203 %
||T1||/||T2|| : 7.0668
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 | 15 | | 0.898664 |
| 5 2 | 2 1 | 16 | | -0.353256 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.043812 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029541 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035124 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.048720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
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= 0.875632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692008 18.830501
2 0.875391 23.820592
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= 0.875391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692008 18.830484
2 0.875390 23.820575
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.032101491608586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8736 %
Double Excitation Contribution (+/-): 0.3103 % / 0.8161 %
||T1||/||T2|| : 9.3689
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 | 39 | | 0.986373 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022607 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026105 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021337 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.030971 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7829 %
Double Excitation Contribution (+/-): 0.2966 % / 0.9205 %
||T1||/||T2|| : 9.0088
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 | 40 | | 0.975761 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033628 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023149 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029090 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022065
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.691793 18.824645
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.691793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.691792 18.824631
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 -198.215699046046893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8824 %
Double Excitation Contribution (+/-): 0.3079 % / 0.8097 %
||T1||/||T2|| : 9.4061
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 | 39 | | 0.986417 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022553 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025964 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021207 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.030755 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.104406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7105163281 19.3341327926
2 0.8848128890 24.0769834753
3 1.1036018935 30.0305351396
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.196975210758694
@@ 7 2 -198.022678649946073
@@ 7 3 -197.803889645375648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1887 %
Double Excitation Contribution : 3.8113 %
||T1||/||T2|| : 5.0237
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 | 42 | | 0.970847 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045140 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049804 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041806 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048727 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052597 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8023 %
Double Excitation Contribution : 4.1977 %
||T1||/||T2|| : 4.7773
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 | 43 | | 0.960401 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042517 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047328 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.057500 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3192 %
Double Excitation Contribution : 6.6808 %
||T1||/||T2|| : 3.7374
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 | 18 | | 0.913599 |
| 5 3 | 2 1 | 19 | | -0.260378 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.085475 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104465 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.070748 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.053963 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.057083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051694
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= 1.103602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710515 19.334093
2 0.884812 24.076946
3 1.103601 30.030517
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.803890303168998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1887 %
Double Excitation Contribution : 3.8113 %
||T1||/||T2|| : 5.0237
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 | 42 | | 0.970847 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045140 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049804 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041806 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048727 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052597 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8023 %
Double Excitation Contribution : 4.1977 %
||T1||/||T2|| : 4.7773
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 | 43 | | 0.960401 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042517 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047328 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.057500 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3192 %
Double Excitation Contribution : 6.6808 %
||T1||/||T2|| : 3.7374
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 | 18 | | 0.913599 |
| 5 3 | 2 1 | 19 | | -0.260378 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.085475 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104465 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.070748 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.053963 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.057083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051694
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= 0.884812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710245 19.326759
2 0.884565 24.070235
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= 0.884565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710245 19.326748
2 0.884565 24.070225
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.022927004061557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2272 %
Double Excitation Contribution : 3.7728 %
||T1||/||T2|| : 5.0503
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 | 42 | | 0.971033 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045004 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049481 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041461 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048400 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052033 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0702 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 | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.960634 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042410 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047011 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.056930 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040749
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710062 19.321773
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710062 19.321766
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.197429691241950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2546 %
Double Excitation Contribution : 3.7454 %
||T1||/||T2|| : 5.0695
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 | 42 | | 0.971170 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.044904 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049249 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041218 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048169 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.051632 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.069686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038706
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.064634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6922664659 18.8375287785
2 0.8756335440 23.8272007918
3 1.0639892537 28.9526203772
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.215225073029387
@@ 7 2 -198.031857994943721
@@ 7 3 -197.843502285219557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution (+/-): 0.3130 % / 0.8233 %
||T1||/||T2|| : 9.3276
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 | 42 | | 0.986324 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022665 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021484 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026266 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026992 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.2995 % / 0.9295 %
||T1||/||T2|| : 8.9649
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 | 43 | | 0.975701 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023380 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024498 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029330 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution (+/-): 0.4428 % / 1.5203 %
||T1||/||T2|| : 7.0668
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 | 18 | | 0.898664 |
| 5 3 | 2 1 | 19 | | -0.353256 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.043812 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029541 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.048720 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
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= 1.063989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692265 18.837478
2 0.875632 23.827150
3 1.063988 28.952579
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.843503803567415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution (+/-): 0.3130 % / 0.8233 %
||T1||/||T2|| : 9.3276
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 | 42 | | 0.986324 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022665 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021484 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026266 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026992 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.2995 % / 0.9295 %
||T1||/||T2|| : 8.9649
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 | 43 | | 0.975702 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023380 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024498 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029330 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution (+/-): 0.4428 % / 1.5203 %
||T1||/||T2|| : 7.0668
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 | 18 | | 0.898664 |
| 5 3 | 2 1 | 19 | | -0.353256 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.043812 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029541 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.048720 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
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= 0.875632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692008 18.830501
2 0.875391 23.820592
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= 0.875391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692008 18.830484
2 0.875390 23.820575
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.032101491608586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8736 %
Double Excitation Contribution (+/-): 0.3103 % / 0.8161 %
||T1||/||T2|| : 9.3689
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 | 42 | | 0.986373 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022607 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021337 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026105 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026759 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.030971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7829 %
Double Excitation Contribution (+/-): 0.2966 % / 0.9205 %
||T1||/||T2|| : 9.0088
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 | 43 | | 0.975761 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023149 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024357 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029090 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022065
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.691793 18.824645
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.691793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.691792 18.824631
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 -198.215699046046893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8824 %
Double Excitation Contribution (+/-): 0.3079 % / 0.8097 %
||T1||/||T2|| : 9.4061
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 | 42 | | 0.986417 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022553 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021207 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025964 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026553 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.030755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.507166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8139527194 22.1487801752
2 0.8161202021 22.2077603799
3 1.3685421598 37.2399265173
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.093538819542914
@@ 8 2 -198.091371336835806
@@ 8 3 -197.538949379121618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4423 %
Double Excitation Contribution : 3.5577 %
||T1||/||T2|| : 5.2065
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 | 31 | | 0.692628 |
| 3 6 | 1 1 | 24 | | 0.692628 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045723 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038536 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038536 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.045723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6090 %
Double Excitation Contribution : 3.3910 %
||T1||/||T2|| : 5.3376
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 | 31 | | -0.693002 |
| 3 6 | 1 1 | 24 | | 0.693002 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045180 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037425 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037425 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.045180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0552 %
Double Excitation Contribution : 99.9448 %
||T1||/||T2|| : 0.0235
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 | 31 | | 0.015411 |
| 3 6 | 1 1 | 24 | | 0.015411 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.612927 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.279975 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.612926 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.279974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.004699
Printed all double excitations greater than 0.199945
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= 1.368542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813741 22.143018
2 0.815899 22.201743
3 1.375479 37.428676
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= 1.375479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813754 22.143369
2 0.815913 22.202115
3 1.375146 37.419622
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= 1.375146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813753 22.143352
2 0.815912 22.202097
3 1.375162 37.420058
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.532329685834753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4685 %
Double Excitation Contribution : 3.5315 %
||T1||/||T2|| : 5.2265
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 | 31 | | 0.692724 |
| 3 6 | 1 1 | 24 | | 0.692724 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045435 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038258 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038258 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.045435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6339 %
Double Excitation Contribution : 3.3661 %
||T1||/||T2|| : 5.3580
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 | 31 | | -0.693093 |
| 3 6 | 1 1 | 24 | | 0.693093 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044888 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037146 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037146 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.044889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0553 %
Double Excitation Contribution : 99.9447 %
||T1||/||T2|| : 0.0235
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 | 31 | | 0.015416 |
| 3 6 | 1 1 | 24 | | 0.015416 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.610540 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.284365 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.610538 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.284364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.004704
Printed all double excitations greater than 0.199945
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= 0.815912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813103 22.125651
2 0.815234 22.183636
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= 0.815234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813102 22.125627
2 0.815233 22.183610
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.092258844447741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5543 %
Double Excitation Contribution : 3.4457 %
||T1||/||T2|| : 5.2936
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 | 31 | | 0.693040 |
| 3 6 | 1 1 | 24 | | 0.693040 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044496 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037361 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.037361 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7154 %
Double Excitation Contribution : 3.2846 %
||T1||/||T2|| : 5.4264
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 | 31 | | -0.693392 |
| 3 6 | 1 1 | 24 | | 0.693392 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043948 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.043948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036247
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813099 22.125552
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.094392453111283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5543 %
Double Excitation Contribution : 3.4457 %
||T1||/||T2|| : 5.2936
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 | 31 | | 0.693040 |
| 3 6 | 1 1 | 24 | | 0.693040 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044496 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037361 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.037361 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037125
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.494222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7951571767 21.6373274416
2 0.8175292971 22.2461038071
3 1.3063834825 35.5485028677
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.112334362236169
@@ 8 2 -198.089962241771389
@@ 8 3 -197.601108056407242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9377 %
Double Excitation Contribution (+/-): 0.2736 % / 0.7887 %
||T1||/||T2|| : 9.6506
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 | 31 | | 0.700083 |
| 3 6 | 1 1 | 24 | | 0.700083 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022023 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8228 %
Double Excitation Contribution (+/-): 0.3102 % / 0.8670 %
||T1||/||T2|| : 9.1622
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 | 31 | | -0.700896 |
| 3 6 | 1 1 | 24 | | 0.700896 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022417 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0449 %
Double Excitation Contribution (+/-): 25.5803 % / 74.3748 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.013679 |
| 2 7 | 3 1 | 33 | | -0.004673 |
| 3 6 | 1 1 | 24 | | -0.013679 |
| 3 6 | 3 1 | 26 | | 0.004673 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.433130 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.523604 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.217679 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.255180 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.523604 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.255180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.004239
Printed all double excitations greater than 0.199955
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= 1.306383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794849 21.628951
2 0.817239 22.238192
3 1.316183 35.815154
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= 1.316183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794877 21.629709
2 0.817267 22.238967
3 1.315700 35.802024
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= 1.315700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794876 21.629672
2 0.817266 22.238928
3 1.315724 35.802671
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.591767543960600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9484 %
Double Excitation Contribution (+/-): 0.2708 % / 0.7808 %
||T1||/||T2|| : 9.7001
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 | 31 | | 0.700124 |
| 3 6 | 1 1 | 24 | | 0.700124 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021830 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8355 %
Double Excitation Contribution (+/-): 0.3066 % / 0.8579 %
||T1||/||T2|| : 9.2129
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 | 31 | | -0.700944 |
| 3 6 | 1 1 | 24 | | 0.700944 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022217 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0460 %
Double Excitation Contribution (+/-): 25.3547 % / 74.5993 %
||T1||/||T2|| : 0.0214
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 | 31 | | 0.013780 |
| 2 7 | 3 1 | 33 | | -0.004712 |
| 3 6 | 1 1 | 24 | | -0.013780 |
| 3 6 | 3 1 | 26 | | 0.004712 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.428131 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.521578 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.221525 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.260450 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.521578 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.260450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.004289
Printed all double excitations greater than 0.199954
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= 0.817266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794235 21.612238
2 0.816666 22.222612
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= 0.816666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794234 21.612203
2 0.816665 22.222576
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.090826880586775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9714 %
Double Excitation Contribution (+/-): 0.2649 % / 0.7637 %
||T1||/||T2|| : 9.8090
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 | 31 | | 0.700213 |
| 3 6 | 1 1 | 24 | | 0.700213 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021422 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8630 %
Double Excitation Contribution (+/-): 0.2988 % / 0.8383 %
||T1||/||T2|| : 9.3246
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 | 31 | | -0.701047 |
| 3 6 | 1 1 | 24 | | 0.701047 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021789 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021326
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.794234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794215 21.611687
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.113276624977715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9723 %
Double Excitation Contribution (+/-): 0.2647 % / 0.7630 %
||T1||/||T2|| : 9.8134
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 | 31 | | 0.700217 |
| 3 6 | 1 1 | 24 | | 0.700217 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021410 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020275
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.4102714617
Total MP2 energy: -198.8900101406
Total CC2 energy: -198.8921936138
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0146802 | 27.61085 | 222696.568 | 97.64 |
| ^1Ag | 2 | 1.1011430 | 29.96362 | 241672.946 | 96.84 |
| ^1Ag | 3 | 1.2057930 | 32.81130 | 264640.982 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9463937 | 25.75268 | 207709.400 | 99.34 |
| ^3Ag | 2 | 0.9873290 | 26.86659 | 216693.676 | 99.17 |
| ^3Ag | 3 | 1.1482804 | 31.24630 | 252018.417 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6143172 | 16.71642 | 134827.049 | 97.21 |
| ^1B3u | 2 | 0.9419963 | 25.63302 | 206744.290 | 97.38 |
| ^1B3u | 3 | 1.2061069 | 32.81984 | 264709.854 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5697217 | 15.50292 | 125039.468 | 99.10 |
| ^3B3u | 2 | 0.8989656 | 24.46210 | 197300.137 | 99.11 |
| ^3B3u | 3 | 1.1708646 | 31.86085 | 256975.072 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6143172 | 16.71642 | 134827.049 | 97.21 |
| ^1B2u | 2 | 0.9419963 | 25.63302 | 206744.290 | 97.38 |
| ^1B2u | 3 | 1.2061069 | 32.81984 | 264709.854 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5697217 | 15.50292 | 125039.468 | 99.10 |
| ^3B2u | 2 | 0.8989656 | 24.46210 | 197300.137 | 99.11 |
| ^3B2u | 3 | 1.1708646 | 31.86085 | 256975.072 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0107805 | 27.50474 | 221840.685 | 97.45 |
| ^1B1g | 2 | 1.0146804 | 27.61086 | 222696.603 | 97.27 |
| ^1B1g | 3 | 1.3006330 | 35.39202 | 285455.935 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9873298 | 26.86661 | 216693.842 | 99.17 |
| ^3B1g | 2 | 1.0118342 | 27.53341 | 222071.943 | 99.07 |
| ^3B1g | 3 | 1.2874534 | 35.03339 | 282563.367 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8100672 | 22.04305 | 177789.206 | 97.35 |
| ^1B1u | 2 | 0.8535846 | 23.22722 | 187340.155 | 96.99 |
| ^1B1u | 3 | 1.0744173 | 29.23638 | 235807.334 | 96.93 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7595798 | 20.66922 | 166708.487 | 99.24 |
| ^3B1u | 2 | 0.7906936 | 21.51587 | 173537.178 | 99.13 |
| ^3B1u | 3 | 1.0184299 | 27.71289 | 223519.533 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7066562 | 19.22909 | 155093.106 | 97.13 |
| ^1B2g | 2 | 0.8817526 | 23.99371 | 193522.318 | 96.96 |
| ^1B2g | 3 | 1.1024996 | 30.00054 | 241970.700 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6878207 | 18.71655 | 150959.193 | 99.06 |
| ^3B2g | 2 | 0.8721580 | 23.73263 | 191416.546 | 99.02 |
| ^3B2g | 3 | 1.0635866 | 28.94166 | 233430.280 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7066562 | 19.22909 | 155093.106 | 97.13 |
| ^1B3g | 2 | 0.8817526 | 23.99371 | 193522.318 | 96.96 |
| ^1B3g | 3 | 1.1024996 | 30.00054 | 241970.700 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6878207 | 18.71655 | 150959.193 | 99.06 |
| ^3B3g | 2 | 0.8721580 | 23.73263 | 191416.546 | 99.02 |
| ^3B3g | 3 | 1.0635866 | 28.94166 | 233430.280 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8100670 | 22.04304 | 177789.157 | 97.35 |
| ^1Au | 2 | 0.8120147 | 22.09604 | 178216.616 | 97.44 |
| ^1Au | 3 | 1.5054152 | 40.96443 | 330400.435 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7906958 | 21.51593 | 173537.677 | 99.13 |
| ^3Au | 2 | 0.8135058 | 22.13662 | 178543.893 | 99.06 |
| ^3Au | 3 | 1.4922136 | 40.60520 | 327503.030 | 98.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8775133825
2 ^1Ag -197.7910506394
3 ^1Ag -197.6864005671
1 ^3Ag -197.9457999456
2 ^3Ag -197.9048645713
3 ^3Ag -197.7439132074
1 ^1B3u -198.2778763696
2 ^1B3u -197.9501973072
3 ^1B3u -197.6860867630
1 ^3B3u -198.3224718730
2 ^3B3u -197.9932280352
3 ^3B3u -197.7213290223
1 ^1B2u -198.2778763696
2 ^1B2u -197.9501973072
3 ^1B2u -197.6860867630
1 ^3B2u -198.3224718730
2 ^3B2u -197.9932280352
3 ^3B2u -197.7213290223
1 ^1B1g -197.8814130699
2 ^1B1g -197.8775132218
3 ^1B1g -197.5915606635
1 ^3B1g -197.9048638113
2 ^3B1g -197.8803593801
3 ^3B1g -197.6047401709
1 ^1B1u -198.0821263814
2 ^1B1u -198.0386090514
3 ^1B1u -197.8177763372
1 ^3B1u -198.1326138509
2 ^3B1u -198.1015000443
3 ^3B1u -197.8737636766
1 ^1B2g -198.1855374218
2 ^1B2g -198.0104410482
3 ^1B2g -197.7896939742
1 ^3B2g -198.2043729154
2 ^3B2g -198.0200356478
3 ^3B2g -197.8286069898
1 ^1B3g -198.1855374218
2 ^1B3g -198.0104410482
3 ^1B3g -197.7896939742
1 ^3B3g -198.2043729154
2 ^3B3g -198.0200356478
3 ^3B3g -197.8286069898
1 ^1Au -198.0821266010
2 ^1Au -198.0801789553
3 ^1Au -197.3867784503
1 ^3Au -198.1014977729
2 ^3Au -198.0786877731
3 ^3Au -197.3999799990
Total SCF energy: -198.4102714617
Total RSTAR energy: -198.8921936138
Total CCSD energy: -198.8969001962
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0149993 | 27.61954 | 222766.589 | 97.31 |
| ^1Ag | 2 | 1.1067917 | 30.11734 | 242912.705 | 96.56 |
| ^1Ag | 3 | 1.2076952 | 32.86306 | 265058.463 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9463567 | 25.75168 | 207701.282 | 99.36 |
| ^3Ag | 2 | 0.9883506 | 26.89439 | 216917.877 | 99.19 |
| ^3Ag | 3 | 1.1485601 | 31.25391 | 252079.796 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6183887 | 16.82721 | 135720.630 | 97.10 |
| ^1B3u | 2 | 0.9417077 | 25.62517 | 206680.957 | 96.92 |
| ^1B3u | 3 | 1.2080588 | 32.87295 | 265138.261 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5721562 | 15.56916 | 125573.765 | 99.12 |
| ^3B3u | 2 | 0.8975655 | 24.42400 | 196992.845 | 99.02 |
| ^3B3u | 3 | 1.1709933 | 31.86435 | 257003.324 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6183887 | 16.82721 | 135720.630 | 97.10 |
| ^1B2u | 2 | 0.9417077 | 25.62517 | 206680.957 | 96.92 |
| ^1B2u | 3 | 1.2080588 | 32.87295 | 265138.261 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5721562 | 15.56916 | 125573.765 | 99.12 |
| ^3B2u | 2 | 0.8975655 | 24.42400 | 196992.845 | 99.02 |
| ^3B2u | 3 | 1.1709933 | 31.86435 | 257003.324 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0120520 | 27.53934 | 222119.737 | 97.23 |
| ^1B1g | 2 | 1.0149996 | 27.61954 | 222766.654 | 96.86 |
| ^1B1g | 3 | 1.3020994 | 35.43193 | 285777.776 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9883497 | 26.89436 | 216917.674 | 99.19 |
| ^3B1g | 2 | 1.0120670 | 27.53974 | 222123.027 | 99.04 |
| ^3B1g | 3 | 1.2910331 | 35.13080 | 283349.001 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8113880 | 22.07899 | 178079.089 | 97.09 |
| ^1B1u | 2 | 0.8588829 | 23.37139 | 188503.005 | 96.85 |
| ^1B1u | 3 | 1.0777480 | 29.32701 | 236538.338 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7599652 | 20.67971 | 166793.090 | 99.25 |
| ^3B1u | 2 | 0.7921494 | 21.55548 | 173856.688 | 99.14 |
| ^3B1u | 3 | 1.0183887 | 27.71177 | 223510.485 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7087030 | 19.28479 | 155542.323 | 96.87 |
| ^1B2g | 2 | 0.8830009 | 24.02768 | 193796.304 | 96.62 |
| ^1B2g | 3 | 1.1044058 | 30.05241 | 242389.051 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6898828 | 18.77267 | 151411.775 | 99.07 |
| ^3B2g | 2 | 0.8731113 | 23.75857 | 191625.786 | 99.01 |
| ^3B2g | 3 | 1.0646341 | 28.97017 | 233660.172 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7087030 | 19.28479 | 155542.323 | 96.87 |
| ^1B3g | 2 | 0.8830009 | 24.02768 | 193796.304 | 96.62 |
| ^1B3g | 3 | 1.1044058 | 30.05241 | 242389.051 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6898828 | 18.77267 | 151411.775 | 99.07 |
| ^3B3g | 2 | 0.8731113 | 23.75857 | 191625.786 | 99.01 |
| ^3B3g | 3 | 1.0646341 | 28.97017 | 233660.172 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8113881 | 22.07899 | 178079.095 | 97.09 |
| ^1Au | 2 | 0.8134376 | 22.13476 | 178528.919 | 97.23 |
| ^1Au | 3 | 1.5071662 | 41.01208 | 330784.737 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7921497 | 21.55549 | 173856.771 | 99.14 |
| ^3Au | 2 | 0.8147662 | 22.17092 | 178820.517 | 99.06 |
| ^3Au | 3 | 1.4942216 | 40.65984 | 327943.730 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8819009252
2 ^1Ag -197.7901084655
3 ^1Ag -197.6892049647
1 ^3Ag -197.9505435136
2 ^3Ag -197.9085496189
3 ^3Ag -197.7483401241
1 ^1B3u -198.2785114988
2 ^1B3u -197.9551924586
3 ^1B3u -197.6888413782
1 ^3B3u -198.3247440185
2 ^3B3u -197.9993347436
3 ^3B3u -197.7259068792
1 ^1B2u -198.2785114988
2 ^1B2u -197.9551924586
3 ^1B2u -197.6888413782
1 ^3B2u -198.3247440185
2 ^3B2u -197.9993347436
3 ^3B2u -197.7259068792
1 ^1B1g -197.8848481995
2 ^1B1g -197.8819006274
3 ^1B1g -197.5948008286
1 ^3B1g -197.9085505426
2 ^3B1g -197.8848332065
3 ^3B1g -197.6058671428
1 ^1B1u -198.0855121584
2 ^1B1u -198.0380173011
3 ^1B1u -197.8191522194
1 ^3B1u -198.1369349511
2 ^3B1u -198.1047508341
3 ^3B1u -197.8785114839
1 ^1B2g -198.1881972197
2 ^1B2g -198.0138992541
3 ^1B2g -197.7924944085
1 ^3B2g -198.2070173804
2 ^3B2g -198.0237888635
3 ^3B2g -197.8322661058
1 ^1B3g -198.1881972197
2 ^1B3g -198.0138992541
3 ^1B3g -197.7924944085
1 ^3B3g -198.2070173804
2 ^3B3g -198.0237888635
3 ^3B3g -197.8322661058
1 ^1Au -198.0855121326
2 ^1Au -198.0834625808
3 ^1Au -197.3897340246
1 ^3Au -198.1047504525
2 ^3Au -198.0821339639
3 ^3Au -197.4026786066
Total SCF energy: -198.4102714617
Total RSTAR energy: -198.8969001962
Total CC3 energy: -198.9074915389
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0163522 | 27.65635 | 223063.516 | 96.73 |
| ^1Ag | 2 | 1.1071324 | 30.12660 | 242987.465 | 95.36 |
| ^1Ag | 3 | 1.2077054 | 32.86334 | 265060.703 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9491317 | 25.82719 | 208310.321 | 99.25 |
| ^3Ag | 2 | 0.9904604 | 26.95180 | 217380.920 | 99.04 |
| ^3Ag | 3 | 1.1496563 | 31.28374 | 252320.399 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6198673 | 16.86745 | 136045.144 | 96.57 |
| ^1B3u | 2 | 0.9409147 | 25.60359 | 206506.898 | 96.25 |
| ^1B3u | 3 | 1.2077371 | 32.86420 | 265067.652 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5738736 | 15.61590 | 125950.700 | 98.96 |
| ^3B3u | 2 | 0.8970820 | 24.41084 | 196886.735 | 98.79 |
| ^3B3u | 3 | 1.1708296 | 31.85989 | 256967.386 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6198673 | 16.86745 | 136045.144 | 96.57 |
| ^1B2u | 2 | 0.9409147 | 25.60359 | 206506.898 | 96.25 |
| ^1B2u | 3 | 1.2077371 | 32.86420 | 265067.652 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5738736 | 15.61590 | 125950.700 | 98.96 |
| ^3B2u | 2 | 0.8970820 | 24.41084 | 196886.735 | 98.79 |
| ^3B2u | 3 | 1.1708296 | 31.85989 | 256967.386 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0139168 | 27.59008 | 222529.021 | 96.73 |
| ^1B1g | 2 | 1.0163508 | 27.65631 | 223063.215 | 96.15 |
| ^1B1g | 3 | 1.2873958 | 35.03182 | 282550.715 | 4.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9904628 | 26.95186 | 217381.454 | 99.04 |
| ^3B1g | 2 | 1.0137600 | 27.58581 | 222494.611 | 98.81 |
| ^3B1g | 3 | 1.2414052 | 33.78035 | 272456.952 | 2.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8130989 | 22.12555 | 178454.588 | 96.55 |
| ^1B1u | 2 | 0.8606787 | 23.42026 | 188897.137 | 96.21 |
| ^1B1u | 3 | 1.0786486 | 29.35152 | 236736.003 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7625873 | 20.75106 | 167368.558 | 99.11 |
| ^3B1u | 2 | 0.7942125 | 21.61162 | 174309.500 | 98.97 |
| ^3B1u | 3 | 1.0197423 | 27.74860 | 223807.563 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7100618 | 19.32177 | 155840.561 | 96.25 |
| ^1B2g | 2 | 0.8845645 | 24.07023 | 194139.473 | 95.85 |
| ^1B2g | 3 | 1.1036012 | 30.03052 | 242212.472 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6917925 | 18.82463 | 151830.901 | 98.88 |
| ^3B2g | 2 | 0.8753900 | 23.82057 | 192125.906 | 98.78 |
| ^3B2g | 3 | 1.0639877 | 28.95258 | 233518.314 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7100618 | 19.32177 | 155840.561 | 96.25 |
| ^1B3g | 2 | 0.8845645 | 24.07023 | 194139.473 | 95.85 |
| ^1B3g | 3 | 1.1036012 | 30.03052 | 242212.472 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6917925 | 18.82463 | 151830.901 | 98.88 |
| ^3B3g | 2 | 0.8753900 | 23.82057 | 192125.906 | 98.78 |
| ^3B3g | 3 | 1.0639877 | 28.95258 | 233518.314 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8130991 | 22.12555 | 178454.620 | 96.55 |
| ^1Au | 2 | 0.8152327 | 22.18361 | 178922.893 | 96.72 |
| ^1Au | 3 | 1.3751619 | 37.42006 | 301813.138 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7942149 | 21.61169 | 174310.024 | 98.97 |
| ^3Au | 2 | 0.8166647 | 22.22258 | 179237.173 | 98.86 |
| ^3Au | 3 | 1.3157240 | 35.80267 | 288768.036 | 0.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8911393699
2 ^1Ag -197.8003591753
3 ^1Ag -197.6997861047
1 ^3Ag -197.9583598704
2 ^3Ag -197.9170311799
3 ^3Ag -197.7578351974
1 ^1B3u -198.2876242486
2 ^1B3u -197.9665768704
3 ^1B3u -197.6997544409
1 ^3B3u -198.3336179210
2 ^3B3u -198.0104095597
3 ^3B3u -197.7366619699
1 ^1B2u -198.2876242486
2 ^1B2u -197.9665768704
3 ^1B2u -197.6997544409
1 ^3B2u -198.3336179210
2 ^3B2u -198.0104095597
3 ^3B2u -197.7366619699
1 ^1B1g -197.8935747074
2 ^1B1g -197.8911407376
3 ^1B1g -197.6200957447
1 ^3B1g -197.9170287482
2 ^3B1g -197.8937314909
3 ^3B1g -197.6660863141
1 ^1B1u -198.0943925993
2 ^1B1u -198.0468128482
3 ^1B1u -197.8288429313
1 ^3B1u -198.1449042714
2 ^3B1u -198.1132790105
3 ^3B1u -197.8877492382
1 ^1B2g -198.1974296912
2 ^1B2g -198.0229270041
3 ^1B2g -197.8038903032
1 ^3B2g -198.2156990460
2 ^3B2g -198.0321014916
3 ^3B2g -197.8435038036
1 ^1B3g -198.1974296912
2 ^1B3g -198.0229270041
3 ^1B3g -197.8038903032
1 ^3B3g -198.2156990460
2 ^3B3g -198.0321014916
3 ^3B3g -197.8435038036
1 ^1Au -198.0943924531
2 ^1Au -198.0922588444
3 ^1Au -197.5323296858
1 ^3Au -198.1132766250
2 ^3Au -198.0908268806
3 ^3Au -197.5917675440
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7283.540 1862.095
Date and time (Linux) : Wed Oct 9 12:13:32 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 1 minute 24 seconds
Total wall time used in DALTON: 31 minutes 2 seconds
Date and time (Linux) : Wed Oct 9 12:13:32 2019
Host name : nazare070.cluster
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