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BSE-PES/Data/diatomics/F2/TZ/f2_f2-26.out
Pierre-Francois Loos 6ff9ad3d11 revision
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:09:28 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.30000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.981920 0.000000 1.000000 0.000000
IC 17.981920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28104.84 MHz ( 0.937477 cm-1)
@ Nuclear repulsion energy : 31.153846153846 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 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.386051 -1.806110 -0.790261
Huckel EHT eigenvalues for symmetry : 2
-0.804982
Huckel EHT eigenvalues for symmetry : 3
-0.804982
Huckel EHT eigenvalues for symmetry : 5
-26.386099 -1.446408 -0.555470
Huckel EHT eigenvalues for symmetry : 6
-0.655018
Huckel EHT eigenvalues for symmetry : 7
-0.655018
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:09:29 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.620845115 2.02D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001451
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.749874758 4.39D-01 -1.29D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999566
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.756253545 9.34D-02 -6.38D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001549
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.756873295 3.13D-02 -6.20D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000702
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.756921621 6.48D-03 -4.83D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000967
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.756923732 6.27D-04 -2.11D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000917
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.756923758 7.35D-05 -2.56D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000920
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.756923758 5.74D-06 -4.31D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000919
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.756923758 4.27D-07 -2.61D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.756923758207 4.27D-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 -26.42575790 -1.78338030 -0.76379789 0.68361229 0.94251813
2.07615996 2.43540560 3.21597631 3.88106240 6.72623929
7.11472336 8.70305753 8.84023441 9.71920651 13.33471514
21.99533087
2 B3u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411
7.31166506 8.71824964 8.86585281
3 B2u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411
7.31166506 8.71824964 8.86585281
4 B1g 2.07615996 7.11472336 8.70305753
5 B1u -26.42549582 -1.48725499 0.12305630 0.77651489 1.22923046
2.33472380 3.20816566 3.44453548 5.39955526 7.46617557
8.46739715 8.86584829 9.21338400 11.54269173 14.54158054
22.35959564
6 B2g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146
7.85049862 9.02056640 9.48015276
7 B3g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146
7.85049862 9.02056640 9.48015276
8 Au 2.33472380 7.46617557 8.86584829
E(LUMO) : 0.12305630 au (symmetry 5)
- E(HOMO) : -0.65751666 au (symmetry 6)
------------------------------------------
gap : 0.78057296 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.166 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.756923758207
@ Nuclear repulsion: 31.153846153846
@ Electronic energy: -229.910769912053
@ Final gradient norm: 0.000000427397
Date and time (Linux) : Wed Oct 9 10:09:29 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7038 -0.0025 0.0034 0.0369 0.0035 -0.0000 0.0540
2 F :s -0.0117 0.6592 0.1754 -0.2049 0.0345 -0.0000 0.3890
3 F :s 0.0039 0.0022 -0.0074 -0.5173 0.1161 -0.0000 0.0491
4 F :s 0.0012 -0.0405 0.0968 2.0598 -0.1988 0.0000 -0.3193
5 F :pz -0.0019 -0.0927 0.6256 -0.0678 -0.0722 0.0000 -0.2599
6 F :pz 0.0007 -0.0168 0.0342 -0.1199 -1.0538 -0.0000 -0.3091
7 F :pz 0.0006 0.0180 -0.0146 0.1998 1.0080 -0.0000 0.4035
8 F :dxx 0.0009 -0.0003 0.0009 -0.0516 0.0079 0.0053 0.0072
9 F :dyy 0.0009 -0.0003 0.0009 -0.0516 0.0079 -0.0053 0.0072
10 F :dzz 0.0008 0.0021 -0.0047 -0.0538 0.0170 -0.0000 -0.0140
11 F :dxx 0.0016 0.0001 -0.0019 -0.3641 0.0667 -0.3464 0.2065
12 F :dyy 0.0016 0.0001 -0.0019 -0.3641 0.0667 0.3464 0.2065
13 F :dzz 0.0015 0.0108 -0.0255 -0.3786 0.1340 -0.0000 -0.3460
14 F :fxxz 0.0001 0.0015 -0.0029 0.0117 0.0672 0.0069 0.0275
15 F :fyyz 0.0001 0.0015 -0.0029 0.0117 0.0672 -0.0069 0.0275
16 F :fzzz 0.0001 -0.0005 0.0003 0.0081 0.0715 0.0000 0.0192
Orbital 8 9 10 11 12 13
1 F :s -0.6558 0.0524 0.2812 -0.0000 -0.0000 0.0500
2 F :s -3.0089 0.1625 0.9227 -0.0000 -0.0000 0.1959
3 F :s 0.9892 -0.0267 -0.3537 0.0000 0.0000 -0.0915
4 F :s -0.7151 0.0390 -0.1111 0.0000 -0.0000 -0.0074
5 F :pz 0.0358 2.4886 -0.1348 0.0000 -0.0000 -0.1295
6 F :pz -0.0458 -4.0088 1.0969 -0.0000 0.0000 2.8510
7 F :pz 0.0683 -0.0995 -0.1834 0.0000 -0.0000 -0.4256
8 F :dxx 0.1397 -0.0090 -0.0910 -0.0199 0.4070 0.1369
9 F :dyy 0.1397 -0.0090 -0.0910 0.0199 -0.4070 0.1369
10 F :dzz 0.1414 -0.0007 -0.0211 -0.0000 0.0000 -0.3189
11 F :dxx 0.8436 0.0463 -0.1153 -0.0077 -0.1934 -0.1464
12 F :dyy 0.8436 0.0463 -0.1153 0.0077 0.1934 -0.1464
13 F :dzz 0.6795 -0.1327 -0.1527 0.0000 0.0000 0.1430
14 F :fxxz -0.0065 0.2745 0.1070 -0.3497 -0.0227 -0.4776
15 F :fyyz -0.0065 0.2745 0.1070 0.3497 0.0227 -0.4776
16 F :fzzz 0.0055 0.2887 -0.3209 0.0000 -0.0000 -0.4283
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495
2 F :px 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219
3 F :px -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287
4 F :dxz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053
5 F :dxz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621
6 F :fxxx -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857
7 F :fxyy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857
8 F :fxzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435
Orbital 8
1 F :px 0.0635
2 F :px 3.1744
3 F :px -0.4230
4 F :dxz 0.0972
5 F :dxz -0.0179
6 F :fxxx -0.5282
7 F :fxyy -0.5282
8 F :fxzz -0.5719
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495
2 F :py 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219
3 F :py -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287
4 F :dyz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053
5 F :dyz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621
6 F :fxxy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857
7 F :fyyy -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857
8 F :fyzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435
Orbital 8
1 F :py 0.0635
2 F :py 3.1744
3 F :py -0.4230
4 F :dyz 0.0972
5 F :dyz -0.0179
6 F :fxxy -0.5282
7 F :fyyy -0.5282
8 F :fyzz -0.5719
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0106 0.0399 0.8139
2 F :dxy 0.6928 0.0154 -0.3868
3 F :fxyz -0.0139 0.6995 -0.0454
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0004 0.0030 0.0566 0.1036 -0.0000 -0.1993
2 F :s -0.0121 0.7209 -0.2312 0.0231 0.5812 -0.0000 -0.7307
3 F :s 0.0041 0.0042 -0.0092 -0.2643 0.6766 0.0000 -0.1503
4 F :s 0.0000 0.0197 -0.2903 0.5113 -5.1820 -0.0000 2.9247
5 F :pz -0.0021 0.1024 0.7292 -0.3171 -0.0554 0.0000 -1.0247
6 F :pz 0.0015 -0.0096 -0.0579 -0.5877 -0.4572 0.0000 1.4070
7 F :pz 0.0012 -0.0188 0.3653 1.1558 2.1483 0.0000 -1.2742
8 F :dxx 0.0009 0.0013 -0.0033 -0.0331 0.0457 0.0008 0.0071
9 F :dyy 0.0009 0.0013 -0.0033 -0.0331 0.0457 -0.0008 0.0071
10 F :dzz 0.0009 -0.0008 0.0018 -0.0237 0.0595 0.0000 0.0037
11 F :dxx 0.0018 0.0028 -0.0050 -0.1589 0.5279 -0.3641 -0.4072
12 F :dyy 0.0018 0.0028 -0.0050 -0.1589 0.5279 0.3641 -0.4072
13 F :dzz 0.0014 -0.0015 0.0025 -0.2296 0.5202 0.0000 0.4159
14 F :fxxz -0.0000 0.0001 0.0050 0.0378 0.0306 -0.0034 -0.1033
15 F :fyyz -0.0000 0.0001 0.0050 0.0378 0.0306 0.0034 -0.1033
16 F :fzzz 0.0000 0.0008 0.0057 0.0405 0.0267 -0.0000 -0.0965
Orbital 8 9 10 11 12
1 F :s -0.5828 -0.1399 -0.0000 -0.0443 0.0000
2 F :s -2.7039 -0.7150 -0.0000 -0.2581 0.0000
3 F :s 1.1254 0.1948 -0.0000 0.1546 0.0000
4 F :s -2.5524 -0.1367 0.0000 -0.7702 -0.0000
5 F :pz -0.5315 2.4189 -0.0000 0.4721 0.0000
6 F :pz 0.7391 -4.2427 -0.0000 0.1496 0.0000
7 F :pz 0.8125 -0.4974 -0.0000 0.1207 0.0000
8 F :dxx 0.1466 0.0091 0.0395 -0.1299 0.4104
9 F :dyy 0.1466 0.0091 -0.0395 -0.1299 -0.4104
10 F :dzz 0.1298 0.0304 -0.0000 0.3295 0.0000
11 F :dxx 0.9840 0.1011 -0.0057 0.2177 -0.2181
12 F :dyy 0.9840 0.1011 0.0057 0.2177 0.2181
13 F :dzz 0.8220 0.6961 -0.0000 0.0386 -0.0000
14 F :fxxz -0.0528 0.1948 -0.3548 0.0842 0.0405
15 F :fyyz -0.0528 0.1948 0.3548 0.0842 -0.0405
16 F :fzzz -0.0588 0.3121 0.0000 -0.2334 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190
2 F :px -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296
3 F :px 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454
4 F :dxz -0.0000 0.0073 0.0074 0.0017 -0.0000 -0.3007 -0.3382
5 F :dxz 0.0018 0.0065 0.8488 -0.0776 0.0000 0.0546 0.1884
6 F :fxxx 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322
7 F :fxyy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322
8 F :fxzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026
Orbital 8
1 F :px 0.1944
2 F :px -1.5844
3 F :px 0.0306
4 F :dxz -0.7227
5 F :dxz 0.5926
6 F :fxxx 0.2886
7 F :fxyy 0.2886
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190
2 F :py -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296
3 F :py 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454
4 F :dyz -0.0000 0.0073 0.0074 0.0017 0.0000 -0.3007 -0.3382
5 F :dyz 0.0018 0.0065 0.8488 -0.0776 -0.0000 0.0546 0.1884
6 F :fxxy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322
7 F :fyyy 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322
8 F :fyzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026
Orbital 8
1 F :py 0.1944
2 F :py -1.5844
3 F :py 0.0306
4 F :dyz -0.7227
5 F :dyz 0.5926
6 F :fxxy 0.2886
7 F :fyyy 0.2886
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0017 -0.0790 -0.8208
2 F :dxy 0.7282 0.0115 0.4362
3 F :fxyz 0.0068 0.7095 -0.0810
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:09:29 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.3104188093302298
Iter. 1: Coupled cluster CC2 energy : -199.3103974288792131
Iter. 2: Coupled cluster CC2 energy : -199.3166424712637479
Iter. 3: Coupled cluster CC2 energy : -199.3176474847641373
Iter. 4: Coupled cluster CC2 energy : -199.3175869366897928
Iter. 5: Coupled cluster CC2 energy : -199.3175789158737246
Iter. 6: Coupled cluster CC2 energy : -199.3175870987170129
Iter. 7: Coupled cluster CC2 energy : -199.3175867463316422
Iter. 8: Coupled cluster CC2 energy : -199.3175866951281705
Iter. 9: Coupled cluster CC2 energy : -199.3175866953674245
CC2 energy converged to within 0.10D-07 is -199.317586695367
Final 2-norm of the CC vector function: 7.66535091D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7569237582
Total MP2 energy: -199.3104188093
Total CC2 energy: -199.3175866954
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9983121785 27.1654562497
2 1.0955227646 29.8106908576
3 1.1081328731 30.1538293666
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.319274516902027
@@ 1 2 -198.222063930792416
@@ 1 3 -198.209453822230358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1468 %
Double Excitation Contribution : 7.8532 %
||T1||/||T2|| : 3.4254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.232220 |
| 5 5 | 1 2 | 68 | | 0.912987 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.127305 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.144491 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.067067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.191986
Printed all double excitations greater than 0.056047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1399 %
Double Excitation Contribution : 3.8601 %
||T1||/||T2|| : 4.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.916296 |
| 5 5 | 1 2 | 68 | | -0.210211 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.062101 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.055545 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.060183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1604 %
Double Excitation Contribution : 2.8396 %
||T1||/||T2|| : 5.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.567665 |
| 3 3 | 1 1 | 47 | | 0.567665 |
| 6 6 | 1 1 | 82 | | -0.403501 |
| 7 7 | 1 1 | 89 | | 0.403501 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.036962 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.036962 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.063171 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.063171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033702
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9102321692 24.7686772761
2 1.0102317776 27.4898050406
3 1.0658615329 29.0035676875
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.407354526179063
@@ 1 2 -198.307354917794669
@@ 1 3 -198.251725162424862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7533 %
Double Excitation Contribution (+/-): 0.2512 % / 0.9956 %
||T1||/||T2|| : 8.9000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.952990 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.044051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2589 %
Double Excitation Contribution (+/-): 0.3359 % / 0.4052 %
||T1||/||T2|| : 11.5729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.418423 |
| 2 2 | 1 1 | 40 | | 0.453874 |
| 3 3 | 1 1 | 47 | | 0.453874 |
| 6 6 | 1 1 | 82 | | 0.424231 |
| 7 7 | 1 1 | 89 | | 0.424231 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.017769 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.017769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1315 %
Double Excitation Contribution (+/-): 0.2671 % / 0.6014 %
||T1||/||T2|| : 10.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.530223 |
| 3 3 | 1 1 | 47 | | -0.530223 |
| 6 6 | 1 1 | 82 | | 0.461566 |
| 7 7 | 1 1 | 89 | | -0.461566 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.022021 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.022021 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025119 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025119 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.019496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018639
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1966907902 5.3522286623
2 0.9297568914 25.2999719939
3 0.9949075595 27.0728118547
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.120895905182266
@@ 2 2 -198.387829803961409
@@ 2 3 -198.322679135878161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9012 %
Double Excitation Contribution : 4.0988 %
||T1||/||T2|| : 4.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.969984 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.131268 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.043686 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.045281 |
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.043117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4295 %
Double Excitation Contribution : 5.5705 %
||T1||/||T2|| : 4.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.959513 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.050849 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.118249 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.053142 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.062100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2836 %
Double Excitation Contribution : 6.7164 %
||T1||/||T2|| : 3.7268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.962185 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.066190 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063128 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053796 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.167096 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.053097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193167
Printed all double excitations greater than 0.051832
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1478069168 4.0220308007
2 0.9058341126 24.6490000677
3 0.9719246080 26.4474139312
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.169779778611684
@@ 2 2 -198.411752582794662
@@ 2 3 -198.345662087373313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.2813 % / 0.8782 %
||T1||/||T2|| : 9.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.982686 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.055522 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.027559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4325 %
Double Excitation Contribution (+/-): 0.5340 % / 1.0335 %
||T1||/||T2|| : 7.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.341447 |
| 5 6 | 2 1 | 53 | | 0.919171 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.049013 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.048520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8715 %
Double Excitation Contribution (+/-): 1.2339 % / 1.8946 %
||T1||/||T2|| : 5.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.922646 |
| 5 6 | 2 1 | 53 | | -0.304385 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.078423 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.045428 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.047199 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.088497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035375
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1966907902 5.3522286623
2 0.9297568914 25.2999719939
3 0.9949075595 27.0728118547
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.120895905182266
@@ 3 2 -198.387829803961409
@@ 3 3 -198.322679135878161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9012 %
Double Excitation Contribution : 4.0988 %
||T1||/||T2|| : 4.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.969984 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.131268 |
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.043117 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.045281 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.043686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4295 %
Double Excitation Contribution : 5.5705 %
||T1||/||T2|| : 4.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.959513 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.118249 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.050849 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.062100 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.053142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2836 %
Double Excitation Contribution : 6.7164 %
||T1||/||T2|| : 3.7268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962185 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.066190 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.167096 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.053097 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053796 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193167
Printed all double excitations greater than 0.051832
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1478069168 4.0220308007
2 0.9058341126 24.6490000677
3 0.9719246080 26.4474139312
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.169779778611684
@@ 3 2 -198.411752582794662
@@ 3 3 -198.345662087373313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.2813 % / 0.8782 %
||T1||/||T2|| : 9.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.982686 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.055522 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.027559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4325 %
Double Excitation Contribution (+/-): 0.5340 % / 1.0335 %
||T1||/||T2|| : 7.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.341447 |
| 5 7 | 2 1 | 56 | | 0.919171 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.049013 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.048520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8715 %
Double Excitation Contribution (+/-): 1.2339 % / 1.8946 %
||T1||/||T2|| : 5.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.922646 |
| 5 7 | 2 1 | 56 | | -0.304385 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.078423 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.045428 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.047199 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.088497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035375
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1028379821 30.0097480521
2 1.1081323399 30.1538148557
3 1.1219723225 30.5304199416
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.214748713272940
@@ 4 2 -198.209454355495211
@@ 4 3 -198.195614372827833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2540 %
Double Excitation Contribution : 2.7460 %
||T1||/||T2|| : 5.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.537293 |
| 3 2 | 1 1 | 10 | | 0.537293 |
| 6 7 | 1 1 | 37 | | -0.443406 |
| 7 6 | 1 1 | 30 | | 0.443406 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.054529 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.054529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7822 %
Double Excitation Contribution : 3.2178 %
||T1||/||T2|| : 5.4842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.566566 |
| 3 2 | 1 1 | 10 | | -0.566566 |
| 6 7 | 1 1 | 37 | | -0.402704 |
| 7 6 | 1 1 | 30 | | -0.402704 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.063053 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.063053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8095 %
Double Excitation Contribution : 8.1905 %
||T1||/||T2|| : 3.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.370494 |
| 3 2 | 1 1 | 10 | | -0.370494 |
| 6 7 | 1 1 | 37 | | 0.566700 |
| 7 6 | 1 1 | 30 | | 0.566700 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.101191 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.101191 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.108373 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.108373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191635
Printed all double excitations greater than 0.057238
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0658599569 29.0035248010
2 1.1033423799 30.0234734135
3 1.1214475474 30.5161400848
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.251726738474019
@@ 4 2 -198.214244315507216
@@ 4 3 -198.196139147925635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.2671 % / 0.6015 %
||T1||/||T2|| : 10.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.530235 |
| 3 2 | 1 1 | 10 | | -0.530235 |
| 6 7 | 1 1 | 37 | | -0.461552 |
| 7 6 | 1 1 | 30 | | -0.461552 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.022025 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.022025 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.025122 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.025122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9710 %
Double Excitation Contribution (+/-): 0.2911 % / 0.7379 %
||T1||/||T2|| : 9.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.549438 |
| 3 2 | 1 1 | 10 | | -0.549438 |
| 6 7 | 1 1 | 37 | | 0.438173 |
| 7 6 | 1 1 | 30 | | -0.438173 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.025132 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.025132 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.028500 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.028500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3254 %
Double Excitation Contribution (+/-): 1.5028 % / 2.1718 %
||T1||/||T2|| : 5.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.448255 |
| 3 2 | 1 1 | 10 | | -0.448255 |
| 6 7 | 1 1 | 37 | | 0.529038 |
| 7 6 | 1 1 | 30 | | 0.529038 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.054964 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.054964 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.047194 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.050486 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.047194 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.050486 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.059243 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.059243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038338
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5907347744 16.0747109116
2 0.9731431649 26.4805725523
3 1.0419492311 28.3528808552
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.726851920997603
@@ 5 2 -198.344443530432528
@@ 5 3 -198.275637464250451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8906 %
Double Excitation Contribution : 3.1094 %
||T1||/||T2|| : 5.5821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.196939 |
| 3 7 | 1 1 | 90 | | 0.196939 |
| 5 1 | 1 3 | 29 | | 0.928218 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088435 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.037366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2993 %
Double Excitation Contribution : 4.7007 %
||T1||/||T2|| : 4.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.688732 |
| 3 7 | 1 1 | 90 | | -0.688732 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.090449 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.090449 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066480 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7391 %
Double Excitation Contribution : 6.2609 %
||T1||/||T2|| : 3.8694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.588786 |
| 3 7 | 1 1 | 90 | | 0.588786 |
| 5 1 | 1 2 | 15 | | -0.201214 |
| 5 1 | 1 3 | 29 | | -0.198663 |
| 5 1 | 2 3 | 30 | | -0.370967 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.101913 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.101913 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.055815 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061977 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050960 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050960 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193638
Printed all double excitations greater than 0.050044
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3040819857 8.2744917434
2 0.9122140956 24.8226082366
3 0.9491076556 25.8265330727
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.013504709695439
@@ 5 2 -198.405372599784840
@@ 5 3 -198.368479039783324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5152 %
Double Excitation Contribution (+/-): 0.1277 % / 0.3571 %
||T1||/||T2|| : 14.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.982168 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.015574 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6843 %
Double Excitation Contribution (+/-): 0.5646 % / 0.7511 %
||T1||/||T2|| : 8.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.676849 |
| 3 7 | 1 1 | 90 | | 0.676849 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.041041 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.041041 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.035520 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.035520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3626 %
Double Excitation Contribution (+/-): 0.6164 % / 1.0211 %
||T1||/||T2|| : 7.7505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.695486 |
| 3 7 | 1 1 | 90 | | 0.695486 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.043450 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.043450 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.026612 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.026612 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.040346 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.040346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025593
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3398556800 9.2479434845
2 0.8478190321 23.0703294221
3 1.0614789255 28.8843108717
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.977731015363702
@@ 6 2 -198.469767663298569
@@ 6 3 -198.256107769897142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4932 %
Double Excitation Contribution : 5.5068 %
||T1||/||T2|| : 4.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.963418 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.165000 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.050890 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.050284 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.059053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194415
Printed all double excitations greater than 0.046933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9151 %
Double Excitation Contribution : 5.0849 %
||T1||/||T2|| : 4.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.968245 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.127160 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.053248 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061581 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5563 %
Double Excitation Contribution : 4.4437 %
||T1||/||T2|| : 4.6372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.592563 |
| 5 2 | 2 1 | 23 | | 0.771953 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.052733 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.064547 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.075256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195506
Printed all double excitations greater than 0.042160
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020918237 8.2203366812
2 0.8274458778 22.5159476932
3 1.0454814883 28.4489984616
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.015494871672729
@@ 6 2 -198.490140817589918
@@ 6 3 -198.272105207101134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6319 %
Double Excitation Contribution (+/-): 0.2809 % / 1.0872 %
||T1||/||T2|| : 8.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.982207 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.067109 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.023893 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024722 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1902 %
Double Excitation Contribution (+/-): 0.6850 % / 1.1248 %
||T1||/||T2|| : 7.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.979612 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.061326 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2551 %
Double Excitation Contribution (+/-): 0.5929 % / 1.1520 %
||T1||/||T2|| : 7.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.601939 |
| 5 2 | 2 1 | 23 | | 0.778549 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.030993 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.033314 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.046826 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.040449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026419
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3398556800 9.2479434845
2 0.8478190321 23.0703294221
3 1.0614789255 28.8843108717
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.977731015363702
@@ 7 2 -198.469767663298541
@@ 7 3 -198.256107769897142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4932 %
Double Excitation Contribution : 5.5068 %
||T1||/||T2|| : 4.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.963418 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.165000 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.050890 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.050284 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.059053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.194415
Printed all double excitations greater than 0.046933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9151 %
Double Excitation Contribution : 5.0849 %
||T1||/||T2|| : 4.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.968245 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.127160 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.053248 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061581 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5563 %
Double Excitation Contribution : 4.4437 %
||T1||/||T2|| : 4.6372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.592563 |
| 5 3 | 2 1 | 26 | | 0.771953 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.052733 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.064547 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.075256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195506
Printed all double excitations greater than 0.042160
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3020918237 8.2203366812
2 0.8274458778 22.5159476932
3 1.0454814883 28.4489984616
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.015494871672729
@@ 7 2 -198.490140817589918
@@ 7 3 -198.272105207101134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6319 %
Double Excitation Contribution (+/-): 0.2809 % / 1.0872 %
||T1||/||T2|| : 8.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.982207 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.067109 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.023893 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024722 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1902 %
Double Excitation Contribution (+/-): 0.6850 % / 1.1248 %
||T1||/||T2|| : 7.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.979612 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.061326 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2551 %
Double Excitation Contribution (+/-): 0.5929 % / 1.1520 %
||T1||/||T2|| : 7.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.601939 |
| 5 3 | 2 1 | 26 | | 0.778549 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.030993 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.033314 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.046826 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.040449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026419
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9721033038 26.4522764928
2 0.9731446143 26.4806119911
3 1.2548240562 34.1454995089
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.345483391519821
@@ 8 2 -198.344442081084395
@@ 8 3 -198.062762639178118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4907 %
Double Excitation Contribution : 4.5093 %
||T1||/||T2|| : 4.6018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.688884 |
| 3 6 | 1 1 | 30 | | 0.689060 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.089960 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.089937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2992 %
Double Excitation Contribution : 4.7008 %
||T1||/||T2|| : 4.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.688793 |
| 3 6 | 1 1 | 30 | | 0.688671 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.090436 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.090455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4563 %
Double Excitation Contribution : 6.5437 %
||T1||/||T2|| : 3.7791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | -0.682961 |
| 7 2 | 1 1 | 10 | | -0.683125 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.054048 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.054035 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.116099 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.116070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193346
Printed all double excitations greater than 0.051161
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9491082177 25.8265483687
2 0.9725991696 26.4657696862
3 1.2402213344 33.7481392362
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.368478477667963
@@ 8 2 -198.344987525770307
@@ 8 3 -198.077365360950978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3626 %
Double Excitation Contribution (+/-): 0.6164 % / 1.0211 %
||T1||/||T2|| : 7.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695485 |
| 3 6 | 1 1 | 30 | | 0.695488 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.043448 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.043447 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040344 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1354 %
Double Excitation Contribution (+/-): 0.6978 % / 1.1667 %
||T1||/||T2|| : 7.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.698478 |
| 3 6 | 1 1 | 30 | | 0.698480 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045625 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.045625 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.042409 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.042409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1408 %
Double Excitation Contribution (+/-): 1.1264 % / 1.7327 %
||T1||/||T2|| : 5.8288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | -0.694511 |
| 7 2 | 1 1 | 10 | | -0.694521 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.054700 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.059989 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.054700 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.059989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033818
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3175866953674245
Iter. 1: Coupled cluster CCSD energy : -199.3029788150118407
Iter. 2: Coupled cluster CCSD energy : -199.3115061195792919
Iter. 3: Coupled cluster CCSD energy : -199.3138087354089976
Iter. 4: Coupled cluster CCSD energy : -199.3139946320387708
Iter. 5: Coupled cluster CCSD energy : -199.3140336501276693
Iter. 6: Coupled cluster CCSD energy : -199.3140173983720729
Iter. 7: Coupled cluster CCSD energy : -199.3140125171795489
Iter. 8: Coupled cluster CCSD energy : -199.3140108122990739
Iter. 9: Coupled cluster CCSD energy : -199.3140103946032866
Iter. 10: Coupled cluster CCSD energy : -199.3140102849163782
Iter. 11: Coupled cluster CCSD energy : -199.3140102261868662
Iter. 12: Coupled cluster CCSD energy : -199.3140102239742362
CCSD energy converged to within 0.10D-07 is -199.314010223974
Final 2-norm of the CC vector function: 2.82674638D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7569237582
Total RSTAR energy: -199.3175866954
Total CCSD energy: -199.3140102240
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5551516435 15.1064446651
2 0.5626064099 15.3092991781
3 0.9236691368 25.1343157640
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.758858580510264
@@ 1 2 -198.751403814098211
@@ 1 3 -198.390341087185874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2226 %
Double Excitation Contribution : 99.7774 %
||T1||/||T2|| : 0.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.014705 |
| 3 3 | 1 1 | 47 | | 0.014705 |
| 6 6 | 1 1 | 82 | | 0.028261 |
| 7 7 | 1 1 | 89 | | -0.028261 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.607181 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.607181 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.314441 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.314441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.009437
Printed all double excitations greater than 0.199777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6931 %
Double Excitation Contribution : 99.3069 %
||T1||/||T2|| : 0.0835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.067009 |
| 6 6 | 1 1 | 82 | | 0.028534 |
| 7 7 | 1 1 | 89 | | 0.028534 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598323 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598323 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.326270 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.326270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.016651
Printed all double excitations greater than 0.199306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3141 %
Double Excitation Contribution : 29.6859 %
||T1||/||T2|| : 1.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.817603 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.121637 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.432110 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.123011 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.139079 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.139079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.167707
Printed all double excitations greater than 0.108970
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8986323261 24.4530294880
2 1.0036039904 27.3094537770
3 1.0609494889 28.8699041690
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.415377897911355
@@ 1 2 -198.310406233591522
@@ 1 3 -198.253060735105123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2243 %
Double Excitation Contribution (+/-): 0.2148 % / 1.5609 %
||T1||/||T2|| : 7.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.952531 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0620 %
Double Excitation Contribution (+/-): 0.3102 % / 0.6277 %
||T1||/||T2|| : 10.2769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.418603 |
| 2 2 | 1 1 | 40 | | 0.456664 |
| 3 3 | 1 1 | 47 | | 0.456664 |
| 6 6 | 1 1 | 82 | | 0.421723 |
| 7 7 | 1 1 | 89 | | 0.421723 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.022509 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.022509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9807 %
Double Excitation Contribution (+/-): 0.1970 % / 0.8223 %
||T1||/||T2|| : 9.8542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.524515 |
| 3 3 | 1 1 | 47 | | -0.524515 |
| 6 6 | 1 1 | 82 | | 0.467149 |
| 7 7 | 1 1 | 89 | | -0.467149 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028867 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.028867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020192
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1928630103 5.2480694736
2 0.9393481746 25.5609640868
3 1.0029972249 27.2929428494
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.121147213657508
@@ 2 2 -198.374662049343698
@@ 2 3 -198.311012999034830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1046 %
Double Excitation Contribution : 5.8954 %
||T1||/||T2|| : 3.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.960343 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.182941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194015
Printed all double excitations greater than 0.048561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2153 %
Double Excitation Contribution : 5.7847 %
||T1||/||T2|| : 4.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.236650 |
| 5 6 | 2 1 | 53 | | 0.931400 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.057842 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.074314 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.084829 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.059366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5229 %
Double Excitation Contribution : 86.4771 %
||T1||/||T2|| : 0.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.284040 |
| 1 2 | 2 1 | 23 | | -0.115962 |
| 5 6 | 1 1 | 52 | | 0.168427 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.202321 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.877354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.073547
Printed all double excitations greater than 0.185986
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444919747 3.9318266397
2 0.9087234513 24.7276229752
3 0.9498292303 25.8461681188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.169518249240724
@@ 2 2 -198.405286772626084
@@ 2 3 -198.364180993702860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6154 %
Double Excitation Contribution (+/-): 0.1928 % / 1.1918 %
||T1||/||T2|| : 8.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.980773 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.072254 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4792 %
Double Excitation Contribution (+/-): 0.3213 % / 1.1994 %
||T1||/||T2|| : 8.0471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.448716 |
| 5 6 | 2 1 | 53 | | 0.869816 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.032726 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034103 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.041408 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5131 %
Double Excitation Contribution (+/-): 2.7638 % / 72.7231 %
||T1||/||T2|| : 0.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.344308 |
| 1 2 | 2 1 | 23 | | -0.220737 |
| 2 1 | 1 3 | 15 | | 0.115884 |
| 5 6 | 1 1 | 52 | | 0.205948 |
| 5 6 | 3 1 | 54 | | -0.099377 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.810585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.099021
Printed all double excitations greater than 0.173766
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1928630103 5.2480694736
2 0.9393481746 25.5609640868
3 1.0029972249 27.2929428494
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.121147213657480
@@ 3 2 -198.374662049343698
@@ 3 3 -198.311012999034830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1046 %
Double Excitation Contribution : 5.8954 %
||T1||/||T2|| : 3.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.960343 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.182941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194015
Printed all double excitations greater than 0.048561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2153 %
Double Excitation Contribution : 5.7847 %
||T1||/||T2|| : 4.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.236650 |
| 5 7 | 2 1 | 56 | | 0.931400 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.057842 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.074314 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.084829 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.059366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5229 %
Double Excitation Contribution : 86.4771 %
||T1||/||T2|| : 0.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.284040 |
| 1 3 | 2 1 | 26 | | -0.115962 |
| 5 7 | 1 1 | 55 | | 0.168427 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.202321 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.877354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.073547
Printed all double excitations greater than 0.185986
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444919747 3.9318266397
2 0.9087234513 24.7276229752
3 0.9498292303 25.8461681188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.169518249240724
@@ 3 2 -198.405286772626084
@@ 3 3 -198.364180993702860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6154 %
Double Excitation Contribution (+/-): 0.1928 % / 1.1918 %
||T1||/||T2|| : 8.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.980773 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.072254 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4792 %
Double Excitation Contribution (+/-): 0.3213 % / 1.1994 %
||T1||/||T2|| : 8.0471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.448716 |
| 5 7 | 2 1 | 56 | | 0.869816 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.032726 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034103 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.041408 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5131 %
Double Excitation Contribution (+/-): 2.7638 % / 72.7231 %
||T1||/||T2|| : 0.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.344308 |
| 1 3 | 2 1 | 26 | | -0.220737 |
| 3 1 | 1 3 | 15 | | 0.115884 |
| 5 7 | 1 1 | 55 | | 0.205948 |
| 5 7 | 3 1 | 57 | | -0.099377 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.810585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.099021
Printed all double excitations greater than 0.173766
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5551527390 15.1064744773
2 1.0834618320 29.4824961865
3 1.0987765187 29.8992300105
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.758857484931980
@@ 4 2 -198.230548392007307
@@ 4 3 -198.215233705302211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1150 %
Double Excitation Contribution : 99.8850 %
||T1||/||T2|| : 0.0339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.010572 |
| 3 2 | 1 1 | 10 | | -0.010572 |
| 6 7 | 1 1 | 37 | | 0.020314 |
| 7 6 | 1 1 | 30 | | 0.020314 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.872689 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.451949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.006783
Printed all double excitations greater than 0.199885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2495 %
Double Excitation Contribution : 56.7505 %
||T1||/||T2|| : 0.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.365288 |
| 3 2 | 1 1 | 10 | | -0.365288 |
| 6 7 | 1 1 | 37 | | -0.286914 |
| 7 6 | 1 1 | 30 | | -0.286914 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.315949 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.638382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.131529
Printed all double excitations greater than 0.150666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5976 %
Double Excitation Contribution : 3.4024 %
||T1||/||T2|| : 5.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.516445 |
| 3 2 | 1 1 | 10 | | 0.516445 |
| 6 7 | 1 1 | 37 | | -0.463923 |
| 7 6 | 1 1 | 30 | | 0.463923 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.056263 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.056263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036891
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5412400176 14.7278900694
2 1.0162295768 27.6530134593
3 1.0609507473 28.8699384129
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.772770206347445
@@ 4 2 -198.297780647195282
@@ 4 3 -198.253059476665783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4403 %
Double Excitation Contribution (+/-): 0.1067 % / 99.4530 %
||T1||/||T2|| : 0.0665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.017438 |
| 3 2 | 1 1 | 10 | | -0.017438 |
| 6 7 | 1 1 | 37 | | -0.041067 |
| 7 6 | 1 1 | 30 | | 0.041067 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.893093 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.403606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.013272
Printed all double excitations greater than 0.199559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9265 %
Double Excitation Contribution (+/-): 0.1173 % / 81.9562 %
||T1||/||T2|| : 0.4674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.249761 |
| 3 2 | 1 1 | 10 | | -0.249761 |
| 6 7 | 1 1 | 37 | | 0.163260 |
| 7 6 | 1 1 | 30 | | -0.163260 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.346736 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.799286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.084679
Printed all double excitations greater than 0.181189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9807 %
Double Excitation Contribution (+/-): 0.1974 % / 0.8219 %
||T1||/||T2|| : 9.8544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.524497 |
| 3 2 | 1 1 | 10 | | -0.524497 |
| 6 7 | 1 1 | 37 | | -0.467168 |
| 7 6 | 1 1 | 30 | | -0.467168 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.028836 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.028836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020192
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5874977416 15.9866267702
2 0.9809696188 26.6935411968
3 1.0359026028 28.1883437276
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.726512482334442
@@ 5 2 -198.333040605125063
@@ 5 3 -198.278107621221920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3457 %
Double Excitation Contribution : 4.6543 %
||T1||/||T2|| : 4.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.196362 |
| 3 7 | 1 1 | 90 | | 0.196362 |
| 5 1 | 1 3 | 29 | | 0.918830 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.120071 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.055860 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.055860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0434 %
Double Excitation Contribution : 6.9566 %
||T1||/||T2|| : 3.6572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.676541 |
| 3 7 | 1 1 | 90 | | -0.676541 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.080819 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.080819 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061908 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.061908 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.108808 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.108808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5282 %
Double Excitation Contribution : 49.4718 %
||T1||/||T2|| : 1.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.370429 |
| 3 7 | 1 1 | 90 | | 0.370429 |
| 5 1 | 1 2 | 15 | | -0.388901 |
| 5 1 | 2 3 | 30 | | -0.240417 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.161145 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.445680 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.445680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.142166
Printed all double excitations greater than 0.140672
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2906929810 7.9101583942
2 0.6031355908 16.4121542927
3 0.6054366962 16.4747705547
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.023317242935235
@@ 5 2 -198.710874633145636
@@ 5 3 -198.708573527789639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4447 %
Double Excitation Contribution (+/-): 0.1158 % / 0.4396 %
||T1||/||T2|| : 13.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.981206 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003941 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009490 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011531 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008483 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005644 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004013 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003393 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008536 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008536 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003305 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | 0.003101 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013824 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004076 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004089 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004089 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012894 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005894 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005157 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006058 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006058 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009256 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005320 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003283 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003283 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010645 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009635 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005871 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003132 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007510 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004445 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004358 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003672 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005267 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006541 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003080 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003609 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003936 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006658 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003936 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006658 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004358 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003672 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003852 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005267 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006541 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003080 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003609 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | 0.002986 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005683 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004139 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006203 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005370 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003642 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004745 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003014 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003689 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005370 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003642 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004745 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003014 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003689 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003787 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003121 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003457 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003165 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005718 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004148 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005782 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003514 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004874 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003717 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004668 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004423 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003317 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003313 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007396 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009572 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004148 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005782 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003514 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004874 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003717 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004668 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004423 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003317 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003313 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007396 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009572 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003263 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003263 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007792 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003096 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003096 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004489 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004155 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009216 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003131 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004759 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003545 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005411 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003449 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005137 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005538 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004001 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003263 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003263 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003096 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007792 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003096 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004489 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004155 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009216 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003131 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004759 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003545 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005411 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003449 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005137 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005538 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.002981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7139 %
Double Excitation Contribution (+/-): 0.1019 % / 99.1842 %
||T1||/||T2|| : 0.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.052587 |
| 3 7 | 1 1 | 90 | | -0.052587 |
| 6 2 | 1 1 | 43 | | -0.024246 |
| 7 3 | 1 1 | 50 | | 0.024246 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.693894 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.693894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.016899
Printed all double excitations greater than 0.199285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9815 %
Double Excitation Contribution (+/-): 0.0982 % / 98.9203 %
||T1||/||T2|| : 0.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.056055 |
| 3 7 | 1 1 | 90 | | -0.056055 |
| 5 1 | 1 2 | 15 | | -0.029614 |
| 5 1 | 1 3 | 29 | | -0.033778 |
| 6 2 | 1 1 | 43 | | 0.022697 |
| 7 3 | 1 1 | 50 | | 0.022697 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692850 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.019814
Printed all double excitations greater than 0.199016
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3234336901 8.8010784085
2 0.8601147729 23.4049135501
3 0.8803696063 23.9560756031
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.990576533845484
@@ 6 2 -198.453895451072981
@@ 6 3 -198.433640617698870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0797 %
Double Excitation Contribution : 10.9203 %
||T1||/||T2|| : 2.8561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.934734 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.277860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188764
Printed all double excitations greater than 0.066092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2832 %
Double Excitation Contribution : 6.7168 %
||T1||/||T2|| : 3.7267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.952530 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.112338 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.141977 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193166
Printed all double excitations greater than 0.051834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3910 %
Double Excitation Contribution : 89.6090 %
||T1||/||T2|| : 0.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.136849 |
| 5 2 | 1 1 | 22 | | 0.270850 |
| 5 2 | 2 1 | 23 | | -0.078215 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.902010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.064470
Printed all double excitations greater than 0.189324
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2947989892 8.0218885609
2 0.8081824379 21.9917628297
3 0.8376415184 22.7933851869
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.019211234735963
@@ 6 2 -198.505827786064401
@@ 6 3 -198.476368705594012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9349 %
Double Excitation Contribution (+/-): 0.1655 % / 1.8996 %
||T1||/||T2|| : 6.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.977923 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.108374 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5031 %
Double Excitation Contribution (+/-): 2.0981 % / 73.3988 %
||T1||/||T2|| : 0.5697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.208579 |
| 1 6 | 2 1 | 54 | | -0.244455 |
| 5 2 | 1 1 | 22 | | 0.347204 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.817753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.099001
Printed all double excitations greater than 0.173778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1057 %
Double Excitation Contribution (+/-): 0.4710 % / 2.4233 %
||T1||/||T2|| : 5.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.965142 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.057270 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.106257 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.035095 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.043453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034025
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3234336901 8.8010784085
2 0.8601147729 23.4049135501
3 0.8803696063 23.9560756031
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.990576533845484
@@ 7 2 -198.453895451072981
@@ 7 3 -198.433640617698842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0797 %
Double Excitation Contribution : 10.9203 %
||T1||/||T2|| : 2.8561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.934734 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.277860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.188764
Printed all double excitations greater than 0.066092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2832 %
Double Excitation Contribution : 6.7168 %
||T1||/||T2|| : 3.7267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.952530 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.112338 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.141977 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193166
Printed all double excitations greater than 0.051834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3910 %
Double Excitation Contribution : 89.6090 %
||T1||/||T2|| : 0.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.136849 |
| 5 3 | 1 1 | 25 | | 0.270850 |
| 5 3 | 2 1 | 26 | | -0.078215 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.902010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.064470
Printed all double excitations greater than 0.189324
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2947989892 8.0218885609
2 0.8081824379 21.9917628297
3 0.8376415184 22.7933851869
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.019211234735963
@@ 7 2 -198.505827786064401
@@ 7 3 -198.476368705594012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9349 %
Double Excitation Contribution (+/-): 0.1655 % / 1.8996 %
||T1||/||T2|| : 6.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.977923 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.108374 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5031 %
Double Excitation Contribution (+/-): 2.0981 % / 73.3988 %
||T1||/||T2|| : 0.5697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.208579 |
| 1 7 | 2 1 | 57 | | -0.244455 |
| 5 3 | 1 1 | 25 | | 0.347204 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.817753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.099001
Printed all double excitations greater than 0.173778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1057 %
Double Excitation Contribution (+/-): 0.4710 % / 2.4233 %
||T1||/||T2|| : 5.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.965142 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.057270 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.106257 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.035095 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.043453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034025
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6001486099 16.3308744058
2 0.9809684936 26.6935105773
3 0.9825572327 26.7367423670
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.713861614121043
@@ 8 2 -198.333041730369871
@@ 8 3 -198.331452991283214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1721 %
Double Excitation Contribution : 99.8279 %
||T1||/||T2|| : 0.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.025546 |
| 3 6 | 1 1 | 30 | | -0.025546 |
| 6 3 | 1 1 | 17 | | -0.012518 |
| 7 2 | 1 1 | 10 | | 0.012518 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.696109 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.696109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.008296
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0432 %
Double Excitation Contribution : 6.9568 %
||T1||/||T2|| : 3.6571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.676550 |
| 3 6 | 1 1 | 30 | | 0.676531 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080832 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080835 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.108814 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.108814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7680 %
Double Excitation Contribution : 4.2320 %
||T1||/||T2|| : 4.7570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.685907 |
| 3 6 | 1 1 | 30 | | 0.685864 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.083455 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.083459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041144
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6031354531 16.4121505440
2 0.9513727111 25.8881683694
3 0.9570355168 26.0422611495
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.710874770909300
@@ 8 2 -198.362637512845112
@@ 8 3 -198.356974707201744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7138 %
Double Excitation Contribution (+/-): 0.1018 % / 99.1844 %
||T1||/||T2|| : 0.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.052582 |
| 3 6 | 1 1 | 30 | | -0.052582 |
| 6 3 | 1 1 | 17 | | 0.024244 |
| 7 2 | 1 1 | 10 | | 0.024244 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693895 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.693895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.016897
Printed all double excitations greater than 0.199285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.8915 %
Double Excitation Contribution (+/-): 0.2448 % / 47.8637 %
||T1||/||T2|| : 1.0386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.499453 |
| 3 6 | 1 1 | 30 | | 0.499453 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.466749 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.466749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.144071
Printed all double excitations greater than 0.138721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6452 %
Double Excitation Contribution (+/-): 0.3657 % / 0.9891 %
||T1||/||T2|| : 8.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690508 |
| 3 6 | 1 1 | 30 | | 0.690508 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.041359 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.041359 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.031178 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.031178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023279
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3140102239742362
Iter. 1: Coupled cluster CC3 energy : -199.3321577977100389
Iter. 2: Coupled cluster CC3 energy : -199.3310089206542273
Iter. 3: Coupled cluster CC3 energy : -199.3320281000238765
Iter. 4: Coupled cluster CC3 energy : -199.3321161915625908
Iter. 5: Coupled cluster CC3 energy : -199.3320885280796517
Iter. 6: Coupled cluster CC3 energy : -199.3320900457973153
Iter. 7: Coupled cluster CC3 energy : -199.3320905595907107
Iter. 8: Coupled cluster CC3 energy : -199.3320895732097426
Iter. 9: Coupled cluster CC3 energy : -199.3320898534604169
Iter. 10: Coupled cluster CC3 energy : -199.3320896983287298
Iter. 11: Coupled cluster CC3 energy : -199.3320897630339914
Iter. 12: Coupled cluster CC3 energy : -199.3320897669563010
CC3 energy converged to within 0.10D-07 is -199.332089766956
Final 2-norm of the CC vector function: 2.88099070D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7569237582
Total RSTAR energy: -199.3140102240
Total CC3 energy: -199.3320897670
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.923669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3919147693 10.6645433654
2 0.4062256666 11.0539626885
3 0.8244325811 22.4339517209
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.940174997642686
@@ 1 2 -198.925864100403430
@@ 1 3 -198.507657185806465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1218 %
Double Excitation Contribution : 99.8782 %
||T1||/||T2|| : 0.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009708 |
| 3 3 | 1 1 | 47 | | 0.009708 |
| 6 6 | 1 1 | 82 | | 0.020654 |
| 7 7 | 1 1 | 89 | | -0.020654 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.628926 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.628926 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.268202 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.268202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.006979
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3994 %
Double Excitation Contribution : 99.6006 %
||T1||/||T2|| : 0.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.051130 |
| 6 6 | 1 1 | 82 | | 0.020849 |
| 7 7 | 1 1 | 89 | | 0.020849 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.612599 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.612599 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.298648 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.298648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.012640
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3199 %
Double Excitation Contribution : 63.6801 %
||T1||/||T2|| : 0.7552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.586650 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.547799 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.336257 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.336257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.120532
Printed all double excitations greater than 0.159600
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395029 10.749290
2 0.409076 11.131519
3 0.827548 22.518722
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394937 10.746774
2 0.408990 11.129174
3 0.827453 22.516130
Converged root to diff. 0.000095 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.504637197638459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1235 %
Double Excitation Contribution : 99.8765 %
||T1||/||T2|| : 0.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009815 |
| 3 3 | 1 1 | 47 | | 0.009815 |
| 6 6 | 1 1 | 82 | | 0.020815 |
| 7 7 | 1 1 | 89 | | -0.020815 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.627932 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.627932 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.270244 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.270244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.007029
Printed all double excitations greater than 0.199876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4013 %
Double Excitation Contribution : 99.5987 %
||T1||/||T2|| : 0.0635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.051156 |
| 6 6 | 1 1 | 82 | | 0.020993 |
| 7 7 | 1 1 | 89 | | 0.020993 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.611882 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611882 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.299955 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.299955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.012670
Printed all double excitations greater than 0.199598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1918 %
Double Excitation Contribution : 62.8082 %
||T1||/||T2|| : 0.7695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.593713 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.550291 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.328656 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.328656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.121970
Printed all double excitations greater than 0.158503
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406582 11.063664
2 0.419739 11.421684
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406306 11.056147
2 0.419485 11.414776
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406312 11.056318
2 0.419491 11.414935
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.912598620915730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1298 %
Double Excitation Contribution : 99.8702 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010204 |
| 3 3 | 1 1 | 47 | | 0.010204 |
| 6 6 | 1 1 | 82 | | 0.021366 |
| 7 7 | 1 1 | 89 | | -0.021366 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.624610 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.624610 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.276979 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.276979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.007206
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4098 %
Double Excitation Contribution : 99.5902 %
||T1||/||T2|| : 0.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.051392 |
| 6 6 | 1 1 | 82 | | 0.021509 |
| 7 7 | 1 1 | 89 | | 0.021509 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.609419 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.609419 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.304400 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.304400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.012803
Printed all double excitations greater than 0.199590
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406649 11.065476
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406640 11.065250
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.925449283321086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1300 %
Double Excitation Contribution : 99.8700 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010207 |
| 3 3 | 1 1 | 47 | | 0.010207 |
| 6 6 | 1 1 | 82 | | 0.021387 |
| 7 7 | 1 1 | 89 | | -0.021387 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.624527 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.624527 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.277134 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.277134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.007211
Printed all double excitations greater than 0.199870
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.060949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8946746888 24.3453366998
2 1.0027234530 27.2854931372
3 1.0594224746 28.8283519972
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.437415078157500
@@ 1 2 -198.329366313909958
@@ 1 3 -198.272667292349212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6548 %
Double Excitation Contribution (+/-): 0.2797 % / 2.0656 %
||T1||/||T2|| : 6.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.951967 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7052 %
Double Excitation Contribution (+/-): 0.3835 % / 0.9113 %
||T1||/||T2|| : 8.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.428517 |
| 2 2 | 1 1 | 40 | | 0.458469 |
| 3 3 | 1 1 | 47 | | 0.458469 |
| 6 6 | 1 1 | 82 | | 0.414494 |
| 7 7 | 1 1 | 89 | | 0.414494 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026980 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026980 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028633 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5100 %
Double Excitation Contribution (+/-): 0.2637 % / 1.2263 %
||T1||/||T2|| : 8.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.533731 |
| 3 3 | 1 1 | 47 | | -0.533731 |
| 6 6 | 1 1 | 82 | | 0.454012 |
| 7 7 | 1 1 | 89 | | -0.454012 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.029846 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.029846 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.039448 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.039448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024413
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= 1.059422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894675 24.345347
2 1.002722 27.285464
3 1.059421 28.828306
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.272668979770202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6548 %
Double Excitation Contribution (+/-): 0.2797 % / 2.0656 %
||T1||/||T2|| : 6.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.951966 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7052 %
Double Excitation Contribution (+/-): 0.3835 % / 0.9113 %
||T1||/||T2|| : 8.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.428517 |
| 2 2 | 1 1 | 40 | | 0.458468 |
| 3 3 | 1 1 | 47 | | 0.458468 |
| 6 6 | 1 1 | 82 | | 0.414494 |
| 7 7 | 1 1 | 89 | | 0.414494 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026980 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026980 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028633 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5100 %
Double Excitation Contribution (+/-): 0.2637 % / 1.2263 %
||T1||/||T2|| : 8.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.533731 |
| 3 3 | 1 1 | 47 | | -0.533731 |
| 6 6 | 1 1 | 82 | | 0.454012 |
| 7 7 | 1 1 | 89 | | -0.454012 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.029846 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.029846 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.039448 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.039448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024413
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.002722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.894815 24.349165
2 1.002743 27.286018
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.329347027089483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6636 %
Double Excitation Contribution (+/-): 0.2787 % / 2.0577 %
||T1||/||T2|| : 6.4654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.951943 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7116 %
Double Excitation Contribution (+/-): 0.3821 % / 0.9062 %
||T1||/||T2|| : 8.7531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.428093 |
| 2 2 | 1 1 | 40 | | 0.458539 |
| 3 3 | 1 1 | 47 | | 0.458539 |
| 6 6 | 1 1 | 82 | | 0.414626 |
| 7 7 | 1 1 | 89 | | 0.414626 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026826 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026826 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028553 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022701
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.895063 24.355893
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.895063 24.355892
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.437027188314858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6795 %
Double Excitation Contribution (+/-): 0.2765 % / 2.0440 %
||T1||/||T2|| : 6.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.951904 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030466
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.002997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1887948668 5.1373696569
2 0.8489014678 23.0997839980
3 0.9359510815 25.4685244812
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.143294900173117
@@ 2 2 -198.483188299109088
@@ 2 3 -198.396138685429520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9511 %
Double Excitation Contribution : 8.0489 %
||T1||/||T2|| : 3.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.949121 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.226613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.191782
Printed all double excitations greater than 0.056741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8392 %
Double Excitation Contribution : 95.1608 %
||T1||/||T2|| : 0.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.074900 |
| 5 6 | 1 1 | 52 | | 0.189854 |
| 5 6 | 2 1 | 53 | | -0.047026 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.210508 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.043996
Printed all double excitations greater than 0.195101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2017 %
Double Excitation Contribution : 7.7983 %
||T1||/||T2|| : 3.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.213156 |
| 5 6 | 2 1 | 53 | | 0.924205 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.080228 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057075 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.057397 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.120768 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.068844 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.069889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192043
Printed all double excitations greater than 0.055851
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.935951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188940 5.141330
2 0.850986 23.156509
3 0.936007 25.470040
Converged root to diff. -0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.396083006059257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9859 %
Double Excitation Contribution : 8.0141 %
||T1||/||T2|| : 3.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.949310 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.225965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8556 %
Double Excitation Contribution : 95.1444 %
||T1||/||T2|| : 0.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.075399 |
| 5 6 | 1 1 | 52 | | 0.189441 |
| 5 6 | 2 1 | 53 | | -0.049149 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.211074 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.044071
Printed all double excitations greater than 0.195084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2559 %
Double Excitation Contribution : 7.7441 %
||T1||/||T2|| : 3.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.213315 |
| 5 6 | 2 1 | 53 | | 0.924481 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.079719 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056706 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.057312 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.120347 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.068553 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.069328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192100
Printed all double excitations greater than 0.055657
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= 0.850986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189121 5.146244
2 0.853531 23.225760
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= 0.853531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189116 5.146118
2 0.853455 23.223692
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.478634764687655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0271 %
Double Excitation Contribution : 7.9729 %
||T1||/||T2|| : 3.3974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.949535 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.225201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8778 %
Double Excitation Contribution : 95.1222 %
||T1||/||T2|| : 0.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.076005 |
| 5 6 | 1 1 | 52 | | 0.188920 |
| 5 6 | 2 1 | 53 | | -0.051828 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.211813 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.922922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.044172
Printed all double excitations greater than 0.195061
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190400 5.181051
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190398 5.180997
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.141691611470861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2987 %
Double Excitation Contribution : 7.7013 %
||T1||/||T2|| : 3.4619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.951008 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.220084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192144
Printed all double excitations greater than 0.055503
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.949829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1429771240 3.8906054546
2 0.7967749167 21.6813483873
3 0.9050639685 24.6280433815
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.189112642950477
@@ 2 2 -198.535314850251297
@@ 2 3 -198.427025798453826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1973 %
Double Excitation Contribution (+/-): 0.2134 % / 1.5893 %
||T1||/||T2|| : 7.3805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.978469 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089737 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2924 %
Double Excitation Contribution (+/-): 3.0817 % / 86.6259 %
||T1||/||T2|| : 0.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.139129 |
| 1 2 | 4 1 | 25 | | -0.082912 |
| 5 6 | 1 1 | 52 | | 0.254896 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.892743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.064163
Printed all double excitations greater than 0.189428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8020 %
Double Excitation Contribution (+/-): 0.4214 % / 1.7766 %
||T1||/||T2|| : 6.6706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.436822 |
| 5 6 | 2 1 | 53 | | 0.872061 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.048367 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.030050 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.033517 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037904 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045532 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029651
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.905064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143052 3.892654
2 0.798189 21.719832
3 0.905092 24.628802
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.426997928227848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2020 %
Double Excitation Contribution (+/-): 0.2132 % / 1.5848 %
||T1||/||T2|| : 7.3904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.978501 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089555 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3090 %
Double Excitation Contribution (+/-): 3.0831 % / 86.6078 %
||T1||/||T2|| : 0.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.139808 |
| 1 2 | 4 1 | 25 | | -0.082987 |
| 5 6 | 1 1 | 52 | | 0.254632 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.892460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.064215
Printed all double excitations greater than 0.189411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8111 %
Double Excitation Contribution (+/-): 0.4196 % / 1.7693 %
||T1||/||T2|| : 6.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.436803 |
| 5 6 | 2 1 | 53 | | 0.872153 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.048161 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.029958 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.033457 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037787 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045384 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029590
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= 0.798189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143231 3.897519
2 0.801433 21.808091
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= 0.801433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143229 3.897461
2 0.801337 21.805482
Converged root to diff. 0.000096 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.530753019376988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2126 %
Double Excitation Contribution (+/-): 0.2127 % / 1.5747 %
||T1||/||T2|| : 7.4127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.978571 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089151 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3469 %
Double Excitation Contribution (+/-): 3.0864 % / 86.5667 %
||T1||/||T2|| : 0.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.141340 |
| 1 2 | 4 1 | 25 | | -0.083138 |
| 5 6 | 1 1 | 52 | | 0.253954 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.891833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.064333
Printed all double excitations greater than 0.189371
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144242 3.925025
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144242 3.925023
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.187847814758101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2668 %
Double Excitation Contribution (+/-): 0.2102 % / 1.5230 %
||T1||/||T2|| : 7.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.978927 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.087071 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.002997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1887948668 5.1373696569
2 0.8489014678 23.0997839980
3 0.9359510815 25.4685244812
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.143294900173117
@@ 3 2 -198.483188299109059
@@ 3 3 -198.396138685429520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9511 %
Double Excitation Contribution : 8.0489 %
||T1||/||T2|| : 3.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.949121 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.226613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.191782
Printed all double excitations greater than 0.056741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8392 %
Double Excitation Contribution : 95.1608 %
||T1||/||T2|| : 0.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.074900 |
| 5 7 | 1 1 | 55 | | 0.189854 |
| 5 7 | 2 1 | 56 | | -0.047026 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.210508 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.043996
Printed all double excitations greater than 0.195101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2017 %
Double Excitation Contribution : 7.7983 %
||T1||/||T2|| : 3.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.213156 |
| 5 7 | 2 1 | 56 | | 0.924205 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057075 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.080228 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.057397 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.120768 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.069889 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.068844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192043
Printed all double excitations greater than 0.055851
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.935951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188940 5.141330
2 0.850986 23.156509
3 0.936007 25.470040
Converged root to diff. -0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.396083006059257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9859 %
Double Excitation Contribution : 8.0141 %
||T1||/||T2|| : 3.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.949310 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.225965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8556 %
Double Excitation Contribution : 95.1444 %
||T1||/||T2|| : 0.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.075399 |
| 5 7 | 1 1 | 55 | | 0.189441 |
| 5 7 | 2 1 | 56 | | -0.049149 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.211074 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.044071
Printed all double excitations greater than 0.195084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2559 %
Double Excitation Contribution : 7.7441 %
||T1||/||T2|| : 3.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.213315 |
| 5 7 | 2 1 | 56 | | 0.924481 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056706 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.079719 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.057312 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.120347 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.069328 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.068553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192100
Printed all double excitations greater than 0.055657
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= 0.850986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189121 5.146244
2 0.853531 23.225760
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= 0.853531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189116 5.146118
2 0.853455 23.223692
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.478634764687655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0271 %
Double Excitation Contribution : 7.9729 %
||T1||/||T2|| : 3.3974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.949535 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.225201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8778 %
Double Excitation Contribution : 95.1222 %
||T1||/||T2|| : 0.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.076005 |
| 5 7 | 1 1 | 55 | | 0.188920 |
| 5 7 | 2 1 | 56 | | -0.051828 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.211813 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.922922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.044172
Printed all double excitations greater than 0.195061
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190400 5.181051
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190398 5.180997
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.141691611470890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2987 %
Double Excitation Contribution : 7.7013 %
||T1||/||T2|| : 3.4619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.951008 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.220084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192144
Printed all double excitations greater than 0.055503
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.949829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1429771240 3.8906054546
2 0.7967749167 21.6813483873
3 0.9050639685 24.6280433815
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.189112642950477
@@ 3 2 -198.535314850251297
@@ 3 3 -198.427025798453826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1973 %
Double Excitation Contribution (+/-): 0.2134 % / 1.5893 %
||T1||/||T2|| : 7.3805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.978469 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089737 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2924 %
Double Excitation Contribution (+/-): 3.0817 % / 86.6259 %
||T1||/||T2|| : 0.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.139129 |
| 1 3 | 4 1 | 28 | | -0.082912 |
| 5 7 | 1 1 | 55 | | 0.254896 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.892743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.064163
Printed all double excitations greater than 0.189428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8020 %
Double Excitation Contribution (+/-): 0.4214 % / 1.7766 %
||T1||/||T2|| : 6.6706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.436822 |
| 5 7 | 2 1 | 56 | | 0.872061 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.030050 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.048367 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.033517 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037904 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045532 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029651
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.905064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143052 3.892654
2 0.798189 21.719832
3 0.905092 24.628802
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.426997928227848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2020 %
Double Excitation Contribution (+/-): 0.2132 % / 1.5848 %
||T1||/||T2|| : 7.3904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.978501 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089555 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3090 %
Double Excitation Contribution (+/-): 3.0831 % / 86.6078 %
||T1||/||T2|| : 0.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.139808 |
| 1 3 | 4 1 | 28 | | -0.082987 |
| 5 7 | 1 1 | 55 | | 0.254632 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.892460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.064215
Printed all double excitations greater than 0.189411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8111 %
Double Excitation Contribution (+/-): 0.4196 % / 1.7693 %
||T1||/||T2|| : 6.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.436803 |
| 5 7 | 2 1 | 56 | | 0.872153 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.029958 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.048161 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.033457 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037787 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045384 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029590
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= 0.798189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143231 3.897519
2 0.801433 21.808091
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= 0.801433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143229 3.897461
2 0.801337 21.805482
Converged root to diff. 0.000096 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.530753019376988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2126 %
Double Excitation Contribution (+/-): 0.2127 % / 1.5747 %
||T1||/||T2|| : 7.4127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.978571 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089151 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3469 %
Double Excitation Contribution (+/-): 3.0864 % / 86.5667 %
||T1||/||T2|| : 0.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.141340 |
| 1 3 | 4 1 | 28 | | -0.083138 |
| 5 7 | 1 1 | 55 | | 0.253954 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.891833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.064333
Printed all double excitations greater than 0.189371
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144242 3.925025
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144242 3.925023
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.187847814758101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2668 %
Double Excitation Contribution (+/-): 0.2102 % / 1.5230 %
||T1||/||T2|| : 7.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.978927 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.087071 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026330
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.098777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3860060264 10.5037582911
2 0.8393663356 22.8403198513
3 1.0973797330 29.8612215387
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.946083740578985
@@ 4 2 -198.492723431344075
@@ 4 3 -198.234710033961420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution : 99.9388 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006826 |
| 3 2 | 1 1 | 10 | | -0.006826 |
| 6 7 | 1 1 | 37 | | 0.014628 |
| 7 6 | 1 1 | 30 | | 0.014628 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.906663 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.379477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.004947
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3472 %
Double Excitation Contribution : 99.6528 %
||T1||/||T2|| : 0.0590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.037299 |
| 3 2 | 1 1 | 10 | | -0.037299 |
| 6 7 | 1 1 | 37 | | -0.016360 |
| 7 6 | 1 1 | 30 | | -0.016360 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.375108 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.901983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.011784
Printed all double excitations greater than 0.199653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4616 %
Double Excitation Contribution : 6.5384 %
||T1||/||T2|| : 3.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.525897 |
| 3 2 | 1 1 | 10 | | 0.525897 |
| 6 7 | 1 1 | 37 | | -0.435585 |
| 7 6 | 1 1 | 30 | | 0.435585 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.073557 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.073557 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.062237 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.062237 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.079404 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.079404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193351
Printed all double excitations greater than 0.051141
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= 1.097380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386056 10.505105
2 0.839464 22.842989
3 1.097380 29.861230
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.234709738261159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution : 99.9388 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006828 |
| 3 2 | 1 1 | 10 | | -0.006828 |
| 6 7 | 1 1 | 37 | | 0.014627 |
| 7 6 | 1 1 | 30 | | 0.014627 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.906642 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.379528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.004947
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3472 %
Double Excitation Contribution : 99.6528 %
||T1||/||T2|| : 0.0590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.037298 |
| 3 2 | 1 1 | 10 | | -0.037298 |
| 6 7 | 1 1 | 37 | | -0.016361 |
| 7 6 | 1 1 | 30 | | -0.016361 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.375160 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.901961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.011784
Printed all double excitations greater than 0.199653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4616 %
Double Excitation Contribution : 6.5384 %
||T1||/||T2|| : 3.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.525897 |
| 3 2 | 1 1 | 10 | | 0.525897 |
| 6 7 | 1 1 | 37 | | -0.435585 |
| 7 6 | 1 1 | 30 | | 0.435585 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.073557 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.073557 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.062237 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.062237 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.079404 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.079404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193351
Printed all double excitations greater than 0.051141
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394567 10.736707
2 0.856062 23.294639
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394053 10.722725
2 0.855076 23.267791
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394084 10.723560
2 0.855135 23.269397
Converged root to diff. -0.000059 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.476955142559177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0635 %
Double Excitation Contribution : 99.9365 %
||T1||/||T2|| : 0.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.007040 |
| 3 2 | 1 1 | 10 | | -0.007040 |
| 6 7 | 1 1 | 37 | | 0.014922 |
| 7 6 | 1 1 | 30 | | 0.014922 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.902999 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.387563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.005041
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4122 %
Double Excitation Contribution : 99.5878 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.040437 |
| 3 2 | 1 1 | 10 | | -0.040437 |
| 6 7 | 1 1 | 37 | | -0.018603 |
| 7 6 | 1 1 | 30 | | -0.018603 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.381791 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.897485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.012840
Printed all double excitations greater than 0.199587
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406956 11.073845
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406631 11.065004
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406640 11.065228
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.925450110418353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0672 %
Double Excitation Contribution : 99.9328 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.007344 |
| 3 2 | 1 1 | 10 | | -0.007344 |
| 6 7 | 1 1 | 37 | | 0.015370 |
| 7 6 | 1 1 | 30 | | 0.015370 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.897921 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.398487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.005184
Printed all double excitations greater than 0.199933
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.060951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3649055930 9.9295862904
2 0.7685541082 20.9134211248
3 1.0594224643 28.8283517178
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.967184173998049
@@ 4 2 -198.563535658739113
@@ 4 3 -198.272667302617577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2276 %
Double Excitation Contribution (+/-): 0.1021 % / 99.6703 %
||T1||/||T2|| : 0.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.010941 |
| 3 2 | 1 1 | 10 | | -0.010941 |
| 6 7 | 1 1 | 37 | | -0.028877 |
| 7 6 | 1 1 | 30 | | 0.028877 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.934036 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.301204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.009542
Printed all double excitations greater than 0.199772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9038 %
Double Excitation Contribution (+/-): 0.1058 % / 98.9904 %
||T1||/||T2|| : 0.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.061703 |
| 3 2 | 1 1 | 10 | | -0.061703 |
| 6 7 | 1 1 | 37 | | 0.020931 |
| 7 6 | 1 1 | 30 | | -0.020931 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.296765 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.928102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.019014
Printed all double excitations greater than 0.199094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5100 %
Double Excitation Contribution (+/-): 0.2637 % / 1.2263 %
||T1||/||T2|| : 8.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.533731 |
| 3 2 | 1 1 | 10 | | -0.533731 |
| 6 7 | 1 1 | 37 | | -0.454012 |
| 7 6 | 1 1 | 30 | | -0.454012 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.029845 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.029845 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.039449 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.039449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024413
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= 1.059422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364966 9.931230
2 0.768656 20.916199
3 1.059421 28.828306
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.272668991441208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2277 %
Double Excitation Contribution (+/-): 0.1021 % / 99.6703 %
||T1||/||T2|| : 0.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.010944 |
| 3 2 | 1 1 | 10 | | -0.010944 |
| 6 7 | 1 1 | 37 | | -0.028877 |
| 7 6 | 1 1 | 30 | | 0.028877 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.934009 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.301285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.009543
Printed all double excitations greater than 0.199772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9041 %
Double Excitation Contribution (+/-): 0.1059 % / 98.9900 %
||T1||/||T2|| : 0.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.061712 |
| 3 2 | 1 1 | 10 | | -0.061712 |
| 6 7 | 1 1 | 37 | | 0.020941 |
| 7 6 | 1 1 | 30 | | -0.020941 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.296840 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.928071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.019017
Printed all double excitations greater than 0.199094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5100 %
Double Excitation Contribution (+/-): 0.2637 % / 1.2263 %
||T1||/||T2|| : 8.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.533731 |
| 3 2 | 1 1 | 10 | | -0.533731 |
| 6 7 | 1 1 | 37 | | -0.454012 |
| 7 6 | 1 1 | 30 | | -0.454012 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.029845 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.029845 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.039449 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.039449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024413
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375545 10.219094
2 0.786472 21.401001
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.786472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374946 10.202796
2 0.785471 21.373757
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.785471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374979 10.203711
2 0.785528 21.375291
Converged root to diff. -0.000056 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.546562245242200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2386 %
Double Excitation Contribution (+/-): 0.1017 % / 99.6597 %
||T1||/||T2|| : 0.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011358 |
| 3 2 | 1 1 | 10 | | -0.011358 |
| 6 7 | 1 1 | 37 | | -0.029640 |
| 7 6 | 1 1 | 30 | | 0.029640 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.929435 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.314031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.009769
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0601 %
Double Excitation Contribution (+/-): 0.1053 % / 98.8346 %
||T1||/||T2|| : 0.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.066473 |
| 3 2 | 1 1 | 10 | | -0.066473 |
| 6 7 | 1 1 | 37 | | 0.024479 |
| 7 6 | 1 1 | 30 | | -0.024479 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.307930 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.922292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.020592
Printed all double excitations greater than 0.198937
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387483 10.543954
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387137 10.534545
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387147 10.534805
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.944942793145771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2519 %
Double Excitation Contribution (+/-): 0.1014 % / 99.6467 %
||T1||/||T2|| : 0.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011849 |
| 3 2 | 1 1 | 10 | | -0.011849 |
| 6 7 | 1 1 | 37 | | -0.030533 |
| 7 6 | 1 1 | 30 | | 0.030533 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.924292 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.327760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.010037
Printed all double excitations greater than 0.199748
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.035903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5729855853 15.5917309089
2 0.7755626649 21.1041336543
3 0.8335934639 22.6832320200
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.759104181638321
@@ 5 2 -198.556527102028269
@@ 5 3 -198.498496303096175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0357 %
Double Excitation Contribution : 5.9643 %
||T1||/||T2|| : 3.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.923483 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130042 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.086269 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.086269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.193944
Printed all double excitations greater than 0.048844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3891 %
Double Excitation Contribution : 99.6109 %
||T1||/||T2|| : 0.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.039391 |
| 3 7 | 1 1 | 90 | | 0.039391 |
| 6 2 | 1 1 | 43 | | -0.017738 |
| 7 3 | 1 1 | 50 | | 0.017738 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.689448 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.689448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.012475
Printed all double excitations greater than 0.199611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2235 %
Double Excitation Contribution : 94.7765 %
||T1||/||T2|| : 0.2348
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 | | -0.196346 |
| 5 1 | 1 3 | 29 | | -0.099653 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.660266 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.660266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.045710
Printed all double excitations greater than 0.194706
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.833593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574599 15.635640
2 0.789696 21.488712
3 0.845777 23.014770
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574508 15.633164
2 0.788898 21.467013
3 0.845090 22.996071
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574513 15.633296
2 0.788943 21.468244
3 0.845129 22.997131
Converged root to diff. -0.000039 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.486960723542524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1225 %
Double Excitation Contribution : 5.8775 %
||T1||/||T2|| : 4.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.923174 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130205 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.083669 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.083669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.194034
Printed all double excitations greater than 0.048487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4636 %
Double Excitation Contribution : 99.5364 %
||T1||/||T2|| : 0.0682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.043422 |
| 3 7 | 1 1 | 90 | | 0.043422 |
| 6 2 | 1 1 | 43 | | -0.018753 |
| 7 3 | 1 1 | 50 | | 0.018753 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.688433 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.688433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.013618
Printed all double excitations greater than 0.199536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3903 %
Double Excitation Contribution : 94.6097 %
||T1||/||T2|| : 0.2387
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 | | -0.201467 |
| 5 1 | 1 3 | 29 | | -0.094707 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.658931 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.658931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.046434
Printed all double excitations greater than 0.194535
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= 0.788943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574926 15.644526
2 0.792566 21.566826
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= 0.792566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574898 15.643772
2 0.792337 21.560581
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= 0.792337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574900 15.643814
2 0.792351 21.560978
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.539738382064172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1439 %
Double Excitation Contribution : 5.8561 %
||T1||/||T2|| : 4.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.923092 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130225 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.083033 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.083033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.194056
Printed all double excitations greater than 0.048399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4847 %
Double Excitation Contribution : 99.5153 %
||T1||/||T2|| : 0.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.044495 |
| 3 7 | 1 1 | 90 | | 0.044495 |
| 6 2 | 1 1 | 43 | | -0.019035 |
| 7 3 | 1 1 | 50 | | 0.019035 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.688156 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.688156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.013924
Printed all double excitations greater than 0.199515
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576358 15.683512
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576350 15.683276
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.755739949716997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2212 %
Double Excitation Contribution : 5.7788 %
||T1||/||T2|| : 4.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.922776 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130276 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.080754 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.080754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.194135
Printed all double excitations greater than 0.048078
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.605437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2941802181 8.0050509410
2 0.4622257295 12.5778019173
3 0.4650197042 12.6538298363
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.037909548882055
@@ 5 2 -198.869864037449560
@@ 5 3 -198.867070062752731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3766 %
Double Excitation Contribution (+/-): 0.1234 % / 0.5000 %
||T1||/||T2|| : 12.6263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.981160 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004003 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010226 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012437 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008829 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005840 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004193 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003467 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008921 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008921 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003504 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014475 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004450 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004098 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004098 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014633 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006320 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006558 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006558 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009895 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005643 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003471 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003471 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011279 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009899 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006085 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003238 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008018 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004705 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004772 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003926 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005716 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007077 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003301 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003817 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006852 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006852 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004772 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003926 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004044 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005716 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007077 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003301 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003817 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004331 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006937 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005410 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003802 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004801 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003585 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005410 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003802 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004801 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003585 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003821 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003426 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005834 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004384 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005970 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003556 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004879 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004580 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004557 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003418 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007939 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010162 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004384 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005970 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003556 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004879 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004580 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004557 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003418 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007939 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010162 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008697 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004791 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004321 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010308 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005150 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003626 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010378 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004509 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005546 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005835 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004149 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008697 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004791 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004321 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010308 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005150 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003626 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010378 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004509 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005546 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005835 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3628 %
Double Excitation Contribution (+/-): 0.0975 % / 99.5397 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.035156 |
| 3 7 | 1 1 | 90 | | -0.035156 |
| 6 2 | 1 1 | 43 | | -0.019751 |
| 7 3 | 1 1 | 50 | | 0.019751 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694155 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.012046
Printed all double excitations greater than 0.199637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7482 %
Double Excitation Contribution (+/-): 0.0942 % / 99.1576 %
||T1||/||T2|| : 0.0868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.036097 |
| 3 7 | 1 1 | 90 | | -0.036097 |
| 5 1 | 1 2 | 15 | | -0.018111 |
| 5 1 | 1 3 | 29 | | -0.057574 |
| 6 2 | 1 1 | 43 | | 0.019444 |
| 7 3 | 1 1 | 50 | | 0.019444 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692735 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.017300
Printed all double excitations greater than 0.199250
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294386 8.010642
2 0.465279 12.660873
3 0.468055 12.736413
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294382 8.010551
2 0.465215 12.659131
3 0.467991 12.734683
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.864098769350903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.1232 % / 0.4982 %
||T1||/||T2|| : 12.6466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.981166 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004002 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010209 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012414 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008824 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005836 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004189 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003466 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008913 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008913 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003500 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014464 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004443 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004096 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004096 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014589 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006307 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006545 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006545 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009885 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005635 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003466 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003466 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011265 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009895 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006082 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003236 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008005 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004699 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004760 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003921 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005702 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007061 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003295 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003812 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006848 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006848 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004760 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003921 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004040 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005702 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007061 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003295 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003812 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004330 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006922 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005411 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003796 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004800 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005411 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003796 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004800 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003429 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005833 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004374 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005964 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003554 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004882 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004585 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004555 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003416 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007927 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010149 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004374 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005964 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003554 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004882 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004585 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004555 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003416 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007927 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010149 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008676 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003154 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003154 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004784 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004317 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010282 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005139 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003625 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010198 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004470 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005532 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005830 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004146 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003154 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008676 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003154 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004784 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004317 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010282 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005139 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003625 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010198 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004470 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005532 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005830 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3691 %
Double Excitation Contribution (+/-): 0.0973 % / 99.5336 %
||T1||/||T2|| : 0.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.035525 |
| 3 7 | 1 1 | 90 | | -0.035525 |
| 6 2 | 1 1 | 43 | | -0.019881 |
| 7 3 | 1 1 | 50 | | 0.019881 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694117 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.012151
Printed all double excitations greater than 0.199631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7457 %
Double Excitation Contribution (+/-): 0.0940 % / 99.1604 %
||T1||/||T2|| : 0.0867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.036493 |
| 3 7 | 1 1 | 90 | | -0.036493 |
| 5 1 | 1 2 | 15 | | -0.018358 |
| 5 1 | 1 3 | 29 | | -0.056709 |
| 6 2 | 1 1 | 43 | | 0.019553 |
| 7 3 | 1 1 | 50 | | 0.019553 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692728 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.017270
Printed all double excitations greater than 0.199253
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= 0.465215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294385 8.010635
2 0.465274 12.660761
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.866815353820783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.1232 % / 0.4982 %
||T1||/||T2|| : 12.6466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.981166 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004002 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010209 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012414 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008824 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005836 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004189 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003466 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008913 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008913 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003500 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014464 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004443 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004096 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004096 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014589 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006307 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006545 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006545 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009885 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005635 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003466 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003466 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011265 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009895 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006082 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003236 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008005 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004699 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004760 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003921 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005702 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007061 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003295 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003812 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006848 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006848 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004760 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003921 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004040 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005702 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007061 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003295 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003812 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004330 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006922 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005411 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003796 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004800 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005411 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003796 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004800 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003429 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005833 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004374 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005964 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003554 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004882 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004585 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004555 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003416 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007927 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010149 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004374 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005964 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003554 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004882 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004585 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004555 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003416 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007927 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010149 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008676 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003154 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003154 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004784 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004317 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010282 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005139 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003625 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010198 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004470 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005532 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005830 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004146 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003154 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008676 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003154 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004784 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004317 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010282 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005139 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003625 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010198 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004470 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005532 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005830 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3691 %
Double Excitation Contribution (+/-): 0.0973 % / 99.5336 %
||T1||/||T2|| : 0.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.035525 |
| 3 7 | 1 1 | 90 | | -0.035525 |
| 6 2 | 1 1 | 43 | | -0.019881 |
| 7 3 | 1 1 | 50 | | 0.019881 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694117 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.012151
Printed all double excitations greater than 0.199631
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294621 8.017047
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294621 8.017041
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.037468931164511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3805 %
Double Excitation Contribution (+/-): 0.1230 % / 0.4966 %
||T1||/||T2|| : 12.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.981170 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004001 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010187 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012386 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008818 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005832 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004185 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003465 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008902 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008902 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003494 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014448 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004433 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004094 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004094 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014531 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006292 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005279 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006529 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006529 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009871 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005626 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003460 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003460 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011247 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009889 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006078 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003234 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007990 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004693 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004744 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003915 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005686 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007042 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003288 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003805 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003983 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006846 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003983 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006846 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004744 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003915 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004035 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005686 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007042 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003288 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003805 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005713 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004328 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006905 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005410 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003789 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004798 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003593 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005410 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003789 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004798 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003593 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003431 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005832 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004364 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005958 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003553 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004885 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004589 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004552 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003414 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003364 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007911 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010136 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004364 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005958 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003553 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004885 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004589 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004552 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003414 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003364 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007911 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010136 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003322 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003322 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008647 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003153 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003153 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004777 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004313 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010247 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005126 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003624 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010130 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004439 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005517 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005822 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004142 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003322 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003322 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003153 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008647 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003153 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004777 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004313 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010247 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005126 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003624 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010130 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004439 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005517 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005822 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.003148
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.880370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3096784814 8.4267801399
2 0.7354318800 20.0121194471
3 0.8588088565 23.3693777565
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.022411285521173
@@ 6 2 -198.596657886948407
@@ 6 3 -198.473280910478053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0385 %
Double Excitation Contribution : 17.9615 %
||T1||/||T2|| : 2.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.896762 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.377043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.181150
Printed all double excitations greater than 0.084762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2171 %
Double Excitation Contribution : 86.7829 %
||T1||/||T2|| : 0.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.084058 |
| 5 2 | 1 1 | 22 | | 0.344418 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.072711
Printed all double excitations greater than 0.186315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3521 %
Double Excitation Contribution : 6.6479 %
||T1||/||T2|| : 3.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.956625 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.141776 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066389 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061106 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056108 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.058178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051567
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309766 8.429156
2 0.736056 20.029090
3 0.858794 23.368966
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.473296058702999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0797 %
Double Excitation Contribution : 17.9203 %
||T1||/||T2|| : 2.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.896991 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.376525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.181196
Printed all double excitations greater than 0.084665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2019 %
Double Excitation Contribution : 86.7981 %
||T1||/||T2|| : 0.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.084176 |
| 5 2 | 1 1 | 22 | | 0.344158 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.072669
Printed all double excitations greater than 0.186331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3630 %
Double Excitation Contribution : 6.6370 %
||T1||/||T2|| : 3.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.956688 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.141609 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066291 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061044 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056039 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.058133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193249
Printed all double excitations greater than 0.051525
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= 0.736056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310251 8.442363
2 0.739491 20.122563
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= 0.739491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310239 8.442022
2 0.739396 20.120000
Converged root to diff. 0.000094 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.592693340283461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2995 %
Double Excitation Contribution : 17.7005 %
||T1||/||T2|| : 2.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.898213 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.373772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.181438
Printed all double excitations greater than 0.084144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1250 %
Double Excitation Contribution : 86.8750 %
||T1||/||T2|| : 0.3887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.085112 |
| 5 2 | 1 1 | 22 | | 0.342708 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.072457
Printed all double excitations greater than 0.186414
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311778 8.483911
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311773 8.483779
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.020316613628950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9698 %
Double Excitation Contribution : 17.0302 %
||T1||/||T2|| : 2.2072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.901927 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.365251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.182176
Printed all double excitations greater than 0.082535
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.837642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2878558728 7.8329567525
2 0.6566381860 17.8680339661
3 0.8360991120 22.7514141749
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.044233894132333
@@ 6 2 -198.675451580960839
@@ 6 3 -198.495990654930722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5578 %
Double Excitation Contribution (+/-): 0.1686 % / 3.2736 %
||T1||/||T2|| : 5.2964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.970795 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.155449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9015 %
Double Excitation Contribution (+/-): 2.1488 % / 72.9497 %
||T1||/||T2|| : 0.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.150896 |
| 5 2 | 1 1 | 22 | | 0.456251 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.818696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.099803
Printed all double excitations greater than 0.173319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8630 %
Double Excitation Contribution (+/-): 0.5844 % / 1.5527 %
||T1||/||T2|| : 6.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.970329 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.069338 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.030003 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.053439 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029237
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.836099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287857 7.832993
2 0.656685 17.869301
3 0.836093 22.751245
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.495996855276246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5583 %
Double Excitation Contribution (+/-): 0.1686 % / 3.2731 %
||T1||/||T2|| : 5.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.970797 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.155431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9009 %
Double Excitation Contribution (+/-): 2.1488 % / 72.9504 %
||T1||/||T2|| : 0.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.150896 |
| 5 2 | 1 1 | 22 | | 0.456244 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.818700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.099802
Printed all double excitations greater than 0.173320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8630 %
Double Excitation Contribution (+/-): 0.5844 % / 1.5527 %
||T1||/||T2|| : 6.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.970328 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.069338 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.030004 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.053439 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029237
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= 0.656685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288329 7.845843
2 0.662040 18.015028
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= 0.662040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288321 7.845604
2 0.661888 18.010879
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= 0.661888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288321 7.845608
2 0.661892 18.010994
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.670197888168502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6293 %
Double Excitation Contribution (+/-): 0.1684 % / 3.2024 %
||T1||/||T2|| : 5.3542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.971189 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.153319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7716 %
Double Excitation Contribution (+/-): 2.1525 % / 73.0759 %
||T1||/||T2|| : 0.5738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.153489 |
| 5 2 | 1 1 | 22 | | 0.453675 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.819040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.099542
Printed all double excitations greater than 0.173469
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289215 7.869939
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289215 7.869949
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 -199.042874462309896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7550 %
Double Excitation Contribution (+/-): 0.1683 % / 3.0768 %
||T1||/||T2|| : 5.4604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.971880 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.149493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036028
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.880370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3096784814 8.4267801399
2 0.7354318800 20.0121194471
3 0.8588088565 23.3693777565
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.022411285521173
@@ 7 2 -198.596657886948407
@@ 7 3 -198.473280910478053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0385 %
Double Excitation Contribution : 17.9615 %
||T1||/||T2|| : 2.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.896762 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.377043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.181150
Printed all double excitations greater than 0.084762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2171 %
Double Excitation Contribution : 86.7829 %
||T1||/||T2|| : 0.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.084058 |
| 5 3 | 1 1 | 25 | | 0.344418 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.072711
Printed all double excitations greater than 0.186315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3521 %
Double Excitation Contribution : 6.6479 %
||T1||/||T2|| : 3.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.956625 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.141776 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066389 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061106 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.058178 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051567
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309766 8.429156
2 0.736056 20.029090
3 0.858794 23.368966
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.473296058702999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0797 %
Double Excitation Contribution : 17.9203 %
||T1||/||T2|| : 2.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.896991 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.376525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.181196
Printed all double excitations greater than 0.084665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2019 %
Double Excitation Contribution : 86.7981 %
||T1||/||T2|| : 0.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.084176 |
| 5 3 | 1 1 | 25 | | 0.344158 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.072669
Printed all double excitations greater than 0.186331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3630 %
Double Excitation Contribution : 6.6370 %
||T1||/||T2|| : 3.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.956688 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.141609 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066291 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061044 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.058133 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193249
Printed all double excitations greater than 0.051525
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= 0.736056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310251 8.442363
2 0.739491 20.122563
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= 0.739491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310239 8.442022
2 0.739396 20.120000
Converged root to diff. 0.000094 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.592693340283461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2995 %
Double Excitation Contribution : 17.7005 %
||T1||/||T2|| : 2.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.898213 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.373772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.181438
Printed all double excitations greater than 0.084144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1250 %
Double Excitation Contribution : 86.8750 %
||T1||/||T2|| : 0.3887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.085112 |
| 5 3 | 1 1 | 25 | | 0.342708 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.072457
Printed all double excitations greater than 0.186414
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311778 8.483911
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311773 8.483779
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.020316613628950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9698 %
Double Excitation Contribution : 17.0302 %
||T1||/||T2|| : 2.2072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.901927 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.365251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.182176
Printed all double excitations greater than 0.082535
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.837642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2878558728 7.8329567525
2 0.6566381860 17.8680339661
3 0.8360991120 22.7514141749
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.044233894132333
@@ 7 2 -198.675451580960868
@@ 7 3 -198.495990654930722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5578 %
Double Excitation Contribution (+/-): 0.1686 % / 3.2736 %
||T1||/||T2|| : 5.2964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.970795 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.155449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9015 %
Double Excitation Contribution (+/-): 2.1488 % / 72.9497 %
||T1||/||T2|| : 0.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.150896 |
| 5 3 | 1 1 | 25 | | 0.456251 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.818696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.099803
Printed all double excitations greater than 0.173319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8630 %
Double Excitation Contribution (+/-): 0.5844 % / 1.5527 %
||T1||/||T2|| : 6.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.970329 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.069338 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.030003 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.053439 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029237
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.836099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287857 7.832993
2 0.656685 17.869301
3 0.836093 22.751245
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.495996855276246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5583 %
Double Excitation Contribution (+/-): 0.1686 % / 3.2731 %
||T1||/||T2|| : 5.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.970797 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.155431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9009 %
Double Excitation Contribution (+/-): 2.1488 % / 72.9504 %
||T1||/||T2|| : 0.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.150896 |
| 5 3 | 1 1 | 25 | | 0.456244 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.818700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.099802
Printed all double excitations greater than 0.173320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8630 %
Double Excitation Contribution (+/-): 0.5844 % / 1.5527 %
||T1||/||T2|| : 6.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.970328 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.069338 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.030004 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.053439 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029237
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= 0.656685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288329 7.845843
2 0.662040 18.015028
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= 0.662040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288321 7.845604
2 0.661888 18.010879
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= 0.661888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288321 7.845608
2 0.661892 18.010994
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.670197888168502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6293 %
Double Excitation Contribution (+/-): 0.1684 % / 3.2024 %
||T1||/||T2|| : 5.3542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.971189 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.153319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7716 %
Double Excitation Contribution (+/-): 2.1525 % / 73.0759 %
||T1||/||T2|| : 0.5738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.153489 |
| 5 3 | 1 1 | 25 | | 0.453675 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.819040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.099542
Printed all double excitations greater than 0.173469
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289215 7.869939
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289215 7.869949
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 -199.042874462309896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7550 %
Double Excitation Contribution (+/-): 0.1683 % / 3.0768 %
||T1||/||T2|| : 5.4604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.971880 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.149493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036028
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.982557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4497697790 12.2388582616
2 0.7794820349 21.2107851356
3 0.9812392925 26.7008793891
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.882319987983976
@@ 8 2 -198.552607732087779
@@ 8 3 -198.350850474495132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0835 %
Double Excitation Contribution : 99.9165 %
||T1||/||T2|| : 0.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.016620 |
| 3 6 | 1 1 | 30 | | -0.016620 |
| 6 3 | 1 1 | 17 | | -0.009831 |
| 7 2 | 1 1 | 10 | | 0.009831 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695519 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.005779
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4091 %
Double Excitation Contribution : 99.5909 %
||T1||/||T2|| : 0.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.040507 |
| 3 6 | 1 1 | 30 | | -0.040507 |
| 6 3 | 1 1 | 17 | | -0.018026 |
| 7 2 | 1 1 | 10 | | -0.018026 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.689156 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.689156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.012792
Printed all double excitations greater than 0.199590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3261 %
Double Excitation Contribution : 5.6739 %
||T1||/||T2|| : 4.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.680738 |
| 3 6 | 1 1 | 30 | | 0.680738 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.101631 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.101631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194243
Printed all double excitations greater than 0.047640
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449804 12.239790
2 0.779577 21.213373
3 0.981237 26.700815
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.350852835691313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0835 %
Double Excitation Contribution : 99.9165 %
||T1||/||T2|| : 0.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.016623 |
| 3 6 | 1 1 | 30 | | -0.016623 |
| 6 3 | 1 1 | 17 | | -0.009831 |
| 7 2 | 1 1 | 10 | | 0.009831 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695519 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.005779
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4091 %
Double Excitation Contribution : 99.5909 %
||T1||/||T2|| : 0.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.040507 |
| 3 6 | 1 1 | 30 | | -0.040507 |
| 6 3 | 1 1 | 17 | | -0.018026 |
| 7 2 | 1 1 | 10 | | -0.018026 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.689156 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.689156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.012792
Printed all double excitations greater than 0.199590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3261 %
Double Excitation Contribution : 5.6739 %
||T1||/||T2|| : 4.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.680738 |
| 3 6 | 1 1 | 30 | | 0.680738 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.101631 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.101631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194243
Printed all double excitations greater than 0.047640
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= 0.779577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454836 12.376724
2 0.793158 21.582932
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= 0.793158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454510 12.367842
2 0.792299 21.559561
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= 0.792299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454531 12.368405
2 0.792354 21.561047
Converged root to diff. -0.000055 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.539735828109542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0860 %
Double Excitation Contribution : 99.9140 %
||T1||/||T2|| : 0.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.016934 |
| 3 6 | 1 1 | 30 | | -0.016934 |
| 6 3 | 1 1 | 17 | | -0.009931 |
| 7 2 | 1 1 | 10 | | 0.009931 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695473 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.005865
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4850 %
Double Excitation Contribution : 99.5150 %
||T1||/||T2|| : 0.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.044518 |
| 3 6 | 1 1 | 30 | | -0.044518 |
| 6 3 | 1 1 | 17 | | -0.019023 |
| 7 2 | 1 1 | 10 | | -0.019023 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688165 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.688165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.013929
Printed all double excitations greater than 0.199514
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462175 12.576428
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462012 12.571996
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462016 12.572091
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.870073911131840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0900 %
Double Excitation Contribution : 99.9100 %
||T1||/||T2|| : 0.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.017419 |
| 3 6 | 1 1 | 30 | | -0.017419 |
| 6 3 | 1 1 | 17 | | -0.010091 |
| 7 2 | 1 1 | 10 | | 0.010091 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695408 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.006001
Printed all double excitations greater than 0.199910
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.957036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4538453183 12.3497593293
2 0.6906052728 18.7923254144
3 0.9561456682 26.0180471386
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.878244448613771
@@ 8 2 -198.641484494201535
@@ 8 3 -198.375944098736881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3445 %
Double Excitation Contribution (+/-): 0.0982 % / 99.5574 %
||T1||/||T2|| : 0.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.034037 |
| 3 6 | 1 1 | 30 | | -0.034037 |
| 6 3 | 1 1 | 17 | | 0.019417 |
| 7 2 | 1 1 | 10 | | 0.019417 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694279 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.011738
Printed all double excitations greater than 0.199655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8379 %
Double Excitation Contribution (+/-): 0.1146 % / 99.0475 %
||T1||/||T2|| : 0.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.055298 |
| 3 6 | 1 1 | 30 | | 0.055298 |
| 6 3 | 1 1 | 17 | | -0.029230 |
| 7 2 | 1 1 | 10 | | 0.029230 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.687941 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.687941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.018307
Printed all double excitations greater than 0.199160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1462 %
Double Excitation Contribution (+/-): 0.4993 % / 1.3545 %
||T1||/||T2|| : 7.2762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.688662 |
| 3 6 | 1 1 | 30 | | 0.688662 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.050108 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.050108 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.037669 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.037669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027231
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.956146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453868 12.350375
2 0.690671 18.794106
3 0.956143 26.017971
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.375946913577565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3445 %
Double Excitation Contribution (+/-): 0.0982 % / 99.5573 %
||T1||/||T2|| : 0.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.034040 |
| 3 6 | 1 1 | 30 | | -0.034040 |
| 6 3 | 1 1 | 17 | | 0.019416 |
| 7 2 | 1 1 | 10 | | 0.019416 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694278 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.011739
Printed all double excitations greater than 0.199655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8379 %
Double Excitation Contribution (+/-): 0.1146 % / 99.0475 %
||T1||/||T2|| : 0.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.055298 |
| 3 6 | 1 1 | 30 | | 0.055298 |
| 6 3 | 1 1 | 17 | | -0.029230 |
| 7 2 | 1 1 | 10 | | 0.029230 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.687941 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.687941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.018307
Printed all double excitations greater than 0.199160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1462 %
Double Excitation Contribution (+/-): 0.4993 % / 1.3545 %
||T1||/||T2|| : 7.2762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.688662 |
| 3 6 | 1 1 | 30 | | 0.688662 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.050108 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.050108 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.037669 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.037669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027231
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= 0.690671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460296 12.525279
2 0.708704 19.284809
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= 0.708704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459879 12.513955
2 0.707575 19.254103
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= 0.707575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459905 12.514662
2 0.707646 19.256015
Converged root to diff. -0.000070 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.624444198169840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3579 %
Double Excitation Contribution (+/-): 0.0976 % / 99.5445 %
||T1||/||T2|| : 0.0599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.034859 |
| 3 6 | 1 1 | 30 | | -0.034859 |
| 6 3 | 1 1 | 17 | | 0.019661 |
| 7 2 | 1 1 | 10 | | 0.019661 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694188 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.011964
Printed all double excitations greater than 0.199642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9974 %
Double Excitation Contribution (+/-): 0.1145 % / 98.8881 %
||T1||/||T2|| : 0.1004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.061126 |
| 3 6 | 1 1 | 30 | | 0.061126 |
| 6 3 | 1 1 | 17 | | -0.031078 |
| 7 2 | 1 1 | 10 | | 0.031078 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.686458 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.686458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.019974
Printed all double excitations greater than 0.199000
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465387 12.663819
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465271 12.660678
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465274 12.660744
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.866815977033809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3695 %
Double Excitation Contribution (+/-): 0.0972 % / 99.5333 %
||T1||/||T2|| : 0.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.035549 |
| 3 6 | 1 1 | 30 | | -0.035549 |
| 6 3 | 1 1 | 17 | | 0.019882 |
| 7 2 | 1 1 | 10 | | 0.019882 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694115 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.012157
Printed all double excitations greater than 0.199630
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7569237582
Total MP2 energy: -199.3104188093
Total CC2 energy: -199.3175866954
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9983122 | 27.16546 | 219104.195 | 92.15 |
| ^1Ag | 2 | 1.0955228 | 29.81069 | 240439.453 | 96.14 |
| ^1Ag | 3 | 1.1081329 | 30.15383 | 243207.052 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9102322 | 24.76868 | 199772.868 | 98.75 |
| ^3Ag | 2 | 1.0102318 | 27.48981 | 221720.245 | 99.26 |
| ^3Ag | 3 | 1.0658615 | 29.00357 | 233929.565 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1966908 | 5.35223 | 43168.638 | 95.90 |
| ^1B3u | 2 | 0.9297569 | 25.29997 | 204058.049 | 94.43 |
| ^1B3u | 3 | 0.9949076 | 27.07281 | 218356.968 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1478069 | 4.02203 | 32439.868 | 98.84 |
| ^3B3u | 2 | 0.9058341 | 24.64900 | 198807.606 | 98.43 |
| ^3B3u | 3 | 0.9719246 | 26.44741 | 213312.793 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1966908 | 5.35223 | 43168.638 | 95.90 |
| ^1B2u | 2 | 0.9297569 | 25.29997 | 204058.049 | 94.43 |
| ^1B2u | 3 | 0.9949076 | 27.07281 | 218356.968 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1478069 | 4.02203 | 32439.868 | 98.84 |
| ^3B2u | 2 | 0.9058341 | 24.64900 | 198807.606 | 98.43 |
| ^3B2u | 3 | 0.9719246 | 26.44741 | 213312.793 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1028380 | 30.00975 | 242044.957 | 97.25 |
| ^1B1g | 2 | 1.1081323 | 30.15381 | 243206.935 | 96.78 |
| ^1B1g | 3 | 1.1219723 | 30.53042 | 246244.460 | 91.81 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0658600 | 29.00352 | 233929.219 | 99.13 |
| ^3B1g | 2 | 1.1033424 | 30.02347 | 242155.660 | 98.97 |
| ^3B1g | 3 | 1.1214475 | 30.51614 | 246129.285 | 96.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5907348 | 16.07471 | 129651.296 | 96.89 |
| ^1B1u | 2 | 0.9731432 | 26.48057 | 213580.235 | 95.30 |
| ^1B1u | 3 | 1.0419492 | 28.35288 | 228681.421 | 93.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3040820 | 8.27449 | 66738.281 | 99.52 |
| ^3B1u | 2 | 0.9122141 | 24.82261 | 200207.851 | 98.68 |
| ^3B1u | 3 | 0.9491077 | 25.82653 | 208305.051 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3398557 | 9.24794 | 74589.699 | 94.49 |
| ^1B2g | 2 | 0.8478190 | 23.07033 | 186074.768 | 94.92 |
| ^1B2g | 3 | 1.0614789 | 28.88431 | 232967.694 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3020918 | 8.22034 | 66301.491 | 98.63 |
| ^3B2g | 2 | 0.8274459 | 22.51595 | 181603.377 | 98.19 |
| ^3B2g | 3 | 1.0454815 | 28.44900 | 229456.662 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3398557 | 9.24794 | 74589.699 | 94.49 |
| ^1B3g | 2 | 0.8478190 | 23.07033 | 186074.768 | 94.92 |
| ^1B3g | 3 | 1.0614789 | 28.88431 | 232967.694 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3020918 | 8.22034 | 66301.491 | 98.63 |
| ^3B3g | 2 | 0.8274459 | 22.51595 | 181603.377 | 98.19 |
| ^3B3g | 3 | 1.0454815 | 28.44900 | 229456.662 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9721033 | 26.45228 | 213352.012 | 95.49 |
| ^1Au | 2 | 0.9731446 | 26.48061 | 213580.554 | 95.30 |
| ^1Au | 3 | 1.2548241 | 34.14550 | 275402.045 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9491082 | 25.82655 | 208305.174 | 98.36 |
| ^3Au | 2 | 0.9725992 | 26.46577 | 213460.842 | 98.14 |
| ^3Au | 3 | 1.2402213 | 33.74814 | 272197.118 | 97.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3192745169
2 ^1Ag -198.2220639308
3 ^1Ag -198.2094538222
1 ^3Ag -198.4073545262
2 ^3Ag -198.3073549178
3 ^3Ag -198.2517251624
1 ^1B3u -199.1208959052
2 ^1B3u -198.3878298040
3 ^1B3u -198.3226791359
1 ^3B3u -199.1697797786
2 ^3B3u -198.4117525828
3 ^3B3u -198.3456620874
1 ^1B2u -199.1208959052
2 ^1B2u -198.3878298040
3 ^1B2u -198.3226791359
1 ^3B2u -199.1697797786
2 ^3B2u -198.4117525828
3 ^3B2u -198.3456620874
1 ^1B1g -198.2147487133
2 ^1B1g -198.2094543555
3 ^1B1g -198.1956143728
1 ^3B1g -198.2517267385
2 ^3B1g -198.2142443155
3 ^3B1g -198.1961391479
1 ^1B1u -198.7268519210
2 ^1B1u -198.3444435304
3 ^1B1u -198.2756374643
1 ^3B1u -199.0135047097
2 ^3B1u -198.4053725998
3 ^3B1u -198.3684790398
1 ^1B2g -198.9777310154
2 ^1B2g -198.4697676633
3 ^1B2g -198.2561077699
1 ^3B2g -199.0154948717
2 ^3B2g -198.4901408176
3 ^3B2g -198.2721052071
1 ^1B3g -198.9777310154
2 ^1B3g -198.4697676633
3 ^1B3g -198.2561077699
1 ^3B3g -199.0154948717
2 ^3B3g -198.4901408176
3 ^3B3g -198.2721052071
1 ^1Au -198.3454833915
2 ^1Au -198.3444420811
3 ^1Au -198.0627626392
1 ^3Au -198.3684784777
2 ^3Au -198.3449875258
3 ^3Au -198.0773653610
Total SCF energy: -198.7569237582
Total RSTAR energy: -199.3175866954
Total CCSD energy: -199.3140102240
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5551516 | 15.10644 | 121841.701 | 0.22 |
| ^1Ag | 2 | 0.5626064 | 15.30930 | 123477.833 | 0.69 |
| ^1Ag | 3 | 0.9236691 | 25.13432 | 202721.941 | 70.31 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8986323 | 24.45303 | 197226.997 | 98.22 |
| ^3Ag | 2 | 1.0036040 | 27.30945 | 220265.614 | 99.06 |
| ^3Ag | 3 | 1.0609495 | 28.86990 | 232851.496 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1928630 | 5.24807 | 42328.538 | 94.10 |
| ^1B3u | 2 | 0.9393482 | 25.56096 | 206163.092 | 94.22 |
| ^1B3u | 3 | 1.0029972 | 27.29294 | 220132.444 | 13.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1444920 | 3.93183 | 31712.323 | 98.62 |
| ^3B3u | 2 | 0.9087235 | 24.72762 | 199441.743 | 98.48 |
| ^3B3u | 3 | 0.9498292 | 25.84617 | 208463.418 | 24.51 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1928630 | 5.24807 | 42328.538 | 94.10 |
| ^1B2u | 2 | 0.9393482 | 25.56096 | 206163.092 | 94.22 |
| ^1B2u | 3 | 1.0029972 | 27.29294 | 220132.444 | 13.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1444920 | 3.93183 | 31712.323 | 98.62 |
| ^3B2u | 2 | 0.9087235 | 24.72762 | 199441.743 | 98.48 |
| ^3B2u | 3 | 0.9498292 | 25.84617 | 208463.418 | 24.51 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5551527 | 15.10647 | 121841.942 | 0.12 |
| ^1B1g | 2 | 1.0834618 | 29.48250 | 237792.384 | 43.25 |
| ^1B1g | 3 | 1.0987765 | 29.89923 | 241153.569 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5412400 | 14.72789 | 118788.452 | 0.44 |
| ^3B1g | 2 | 1.0162296 | 27.65301 | 223036.610 | 17.93 |
| ^3B1g | 3 | 1.0609507 | 28.86994 | 232851.772 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5874977 | 15.98663 | 128940.849 | 95.35 |
| ^1B1u | 2 | 0.9809696 | 26.69354 | 215297.943 | 93.04 |
| ^1B1u | 3 | 1.0359026 | 28.18834 | 227354.340 | 50.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2906930 | 7.91016 | 63799.734 | 99.44 |
| ^3B1u | 2 | 0.6031356 | 16.41215 | 132372.960 | 0.71 |
| ^3B1u | 3 | 0.6054367 | 16.47477 | 132877.994 | 0.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3234337 | 8.80108 | 70985.489 | 89.08 |
| ^1B2g | 2 | 0.8601148 | 23.40491 | 188773.371 | 93.28 |
| ^1B2g | 3 | 0.8803696 | 23.95608 | 193218.793 | 10.39 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2947990 | 8.02189 | 64700.899 | 97.93 |
| ^3B2g | 2 | 0.8081824 | 21.99176 | 177375.541 | 24.50 |
| ^3B2g | 3 | 0.8376415 | 22.79339 | 183841.062 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3234337 | 8.80108 | 70985.489 | 89.08 |
| ^1B3g | 2 | 0.8601148 | 23.40491 | 188773.371 | 93.28 |
| ^1B3g | 3 | 0.8803696 | 23.95608 | 193218.793 | 10.39 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2947990 | 8.02189 | 64700.899 | 97.93 |
| ^3B3g | 2 | 0.8081824 | 21.99176 | 177375.541 | 24.50 |
| ^3B3g | 3 | 0.8376415 | 22.79339 | 183841.062 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6001486 | 16.33087 | 131717.394 | 0.17 |
| ^1Au | 2 | 0.9809685 | 26.69351 | 215297.697 | 93.04 |
| ^1Au | 3 | 0.9825572 | 26.73674 | 215646.384 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6031355 | 16.41215 | 132372.930 | 0.71 |
| ^3Au | 2 | 0.9513727 | 25.88817 | 208802.173 | 51.89 |
| ^3Au | 3 | 0.9570355 | 26.04226 | 210045.015 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7588585805
2 ^1Ag -198.7514038141
3 ^1Ag -198.3903410872
1 ^3Ag -198.4153778979
2 ^3Ag -198.3104062336
3 ^3Ag -198.2530607351
1 ^1B3u -199.1211472137
2 ^1B3u -198.3746620493
3 ^1B3u -198.3110129990
1 ^3B3u -199.1695182492
2 ^3B3u -198.4052867726
3 ^3B3u -198.3641809937
1 ^1B2u -199.1211472137
2 ^1B2u -198.3746620493
3 ^1B2u -198.3110129990
1 ^3B2u -199.1695182492
2 ^3B2u -198.4052867726
3 ^3B2u -198.3641809937
1 ^1B1g -198.7588574849
2 ^1B1g -198.2305483920
3 ^1B1g -198.2152337053
1 ^3B1g -198.7727702063
2 ^3B1g -198.2977806472
3 ^3B1g -198.2530594767
1 ^1B1u -198.7265124823
2 ^1B1u -198.3330406051
3 ^1B1u -198.2781076212
1 ^3B1u -199.0233172429
2 ^3B1u -198.7108746331
3 ^3B1u -198.7085735278
1 ^1B2g -198.9905765338
2 ^1B2g -198.4538954511
3 ^1B2g -198.4336406177
1 ^3B2g -199.0192112347
2 ^3B2g -198.5058277861
3 ^3B2g -198.4763687056
1 ^1B3g -198.9905765338
2 ^1B3g -198.4538954511
3 ^1B3g -198.4336406177
1 ^3B3g -199.0192112347
2 ^3B3g -198.5058277861
3 ^3B3g -198.4763687056
1 ^1Au -198.7138616141
2 ^1Au -198.3330417304
3 ^1Au -198.3314529913
1 ^3Au -198.7108747709
2 ^3Au -198.3626375128
3 ^3Au -198.3569747072
Total SCF energy: -198.7569237582
Total RSTAR energy: -199.3140102240
Total CC3 energy: -199.3320897670
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4066405 | 11.06525 | 89247.269 | 0.13 |
| ^1Ag | 2 | 0.4194911 | 11.41493 | 92067.664 | 0.41 |
| ^1Ag | 3 | 0.8274526 | 22.51613 | 181604.846 | 37.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8950626 | 24.35589 | 196443.528 | 97.68 |
| ^3Ag | 2 | 1.0027427 | 27.28602 | 220076.591 | 98.71 |
| ^3Ag | 3 | 1.0594208 | 28.82831 | 232515.985 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1903982 | 5.18100 | 41787.565 | 92.30 |
| ^1B3u | 2 | 0.8534550 | 23.22369 | 187311.720 | 4.88 |
| ^1B3u | 3 | 0.9360068 | 25.47004 | 205429.737 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1442420 | 3.92502 | 31657.449 | 98.27 |
| ^3B3u | 2 | 0.8013367 | 21.80548 | 175873.086 | 10.35 |
| ^3B3u | 3 | 0.9050918 | 24.62880 | 198644.696 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1903982 | 5.18100 | 41787.565 | 92.30 |
| ^1B2u | 2 | 0.8534550 | 23.22369 | 187311.720 | 4.88 |
| ^1B2u | 3 | 0.9360068 | 25.47004 | 205429.737 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1442420 | 3.92502 | 31657.449 | 98.27 |
| ^3B2u | 2 | 0.8013367 | 21.80548 | 175873.086 | 10.35 |
| ^3B2u | 3 | 0.9050918 | 24.62880 | 198644.696 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4066397 | 11.06523 | 89247.088 | 0.07 |
| ^1B1g | 2 | 0.8551346 | 23.26940 | 187680.355 | 0.41 |
| ^1B1g | 3 | 1.0973800 | 29.86123 | 240847.075 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3871470 | 10.53481 | 84968.939 | 0.25 |
| ^3B1g | 2 | 0.7855275 | 21.37529 | 172403.362 | 1.06 |
| ^3B1g | 3 | 1.0594208 | 28.82831 | 232515.982 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5763498 | 15.68328 | 126494.163 | 94.22 |
| ^1B1u | 2 | 0.7923514 | 21.56098 | 173901.027 | 0.48 |
| ^1B1u | 3 | 0.8451290 | 22.99713 | 185484.384 | 5.39 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2946208 | 8.01704 | 64661.799 | 99.38 |
| ^3B1u | 2 | 0.4652744 | 12.66076 | 102115.929 | 0.37 |
| ^3B1u | 3 | 0.4679910 | 12.73468 | 102712.151 | 0.75 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3117732 | 8.48378 | 68426.297 | 82.97 |
| ^1B2g | 2 | 0.7393964 | 20.12000 | 162278.757 | 13.12 |
| ^1B2g | 3 | 0.8587937 | 23.36897 | 188483.431 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2892153 | 7.86995 | 63475.422 | 96.75 |
| ^3B2g | 2 | 0.6618919 | 18.01099 | 145268.475 | 24.77 |
| ^3B2g | 3 | 0.8360929 | 22.75125 | 183501.182 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3117732 | 8.48378 | 68426.297 | 82.97 |
| ^1B3g | 2 | 0.7393964 | 20.12000 | 162278.757 | 13.12 |
| ^1B3g | 3 | 0.8587937 | 23.36897 | 188483.431 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2892153 | 7.86995 | 63475.422 | 96.75 |
| ^3B3g | 2 | 0.6618919 | 18.01099 | 145268.475 | 24.77 |
| ^3B3g | 3 | 0.8360929 | 22.75125 | 183501.182 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4620159 | 12.57209 | 101400.759 | 0.09 |
| ^1Au | 2 | 0.7923539 | 21.56105 | 173901.587 | 0.49 |
| ^1Au | 3 | 0.9812369 | 26.70082 | 215356.612 | 94.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4652738 | 12.66074 | 102115.793 | 0.37 |
| ^3Au | 2 | 0.7076456 | 19.25602 | 155310.249 | 1.00 |
| ^3Au | 3 | 0.9561429 | 26.01797 | 209849.098 | 98.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9254492833
2 ^1Ag -198.9125986209
3 ^1Ag -198.5046371976
1 ^3Ag -198.4370271883
2 ^3Ag -198.3293470271
3 ^3Ag -198.2726689798
1 ^1B3u -199.1416916115
2 ^1B3u -198.4786347647
3 ^1B3u -198.3960830061
1 ^3B3u -199.1878478148
2 ^3B3u -198.5307530194
3 ^3B3u -198.4269979282
1 ^1B2u -199.1416916115
2 ^1B2u -198.4786347647
3 ^1B2u -198.3960830061
1 ^3B2u -199.1878478148
2 ^3B2u -198.5307530194
3 ^3B2u -198.4269979282
1 ^1B1g -198.9254501104
2 ^1B1g -198.4769551426
3 ^1B1g -198.2347097383
1 ^3B1g -198.9449427931
2 ^3B1g -198.5465622452
3 ^3B1g -198.2726689914
1 ^1B1u -198.7557399497
2 ^1B1u -198.5397383821
3 ^1B1u -198.4869607235
1 ^3B1u -199.0374689312
2 ^3B1u -198.8668153538
3 ^3B1u -198.8640987694
1 ^1B2g -199.0203166136
2 ^1B2g -198.5926933403
3 ^1B2g -198.4732960587
1 ^3B2g -199.0428744623
2 ^3B2g -198.6701978882
3 ^3B2g -198.4959968553
1 ^1B3g -199.0203166136
2 ^1B3g -198.5926933403
3 ^1B3g -198.4732960587
1 ^3B3g -199.0428744623
2 ^3B3g -198.6701978882
3 ^3B3g -198.4959968553
1 ^1Au -198.8700739111
2 ^1Au -198.5397358281
3 ^1Au -198.3508528357
1 ^3Au -198.8668159770
2 ^3Au -198.6244441982
3 ^3Au -198.3759469136
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 27631.705 5599.641
Date and time (Linux) : Wed Oct 9 11:42:48 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 40 minutes 32 seconds
Total wall time used in DALTON: 1 hour 33 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 11:42:48 2019
Host name : nazare086.cluster
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