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BSE-PES/Data/diatomics/F2/TZ/f2_f2-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:05:57 2019
Host name : nazare073.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 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.495480 0.000000 1.000000 0.000000
IC 4.495480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 112419.36 MHz ( 3.749906 cm-1)
@ Nuclear repulsion energy : 62.307692307692 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 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.540400 -2.292514 -0.595222
Huckel EHT eigenvalues for symmetry : 2
-0.986717
Huckel EHT eigenvalues for symmetry : 3
-0.986717
Huckel EHT eigenvalues for symmetry : 5
-26.470129 -1.243635 -0.228500
Huckel EHT eigenvalues for symmetry : 6
-0.473283
Huckel EHT eigenvalues for symmetry : 7
-0.473283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:05:57 2019
Host name : nazare073.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 -195.073722479 7.10D+00 -1.95D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.945412
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -196.334157983 1.89D+00 -1.26D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934584
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -196.446466453 6.55D-01 -1.12D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.954266
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -196.459323973 8.70D-02 -1.29D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948526
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -196.459900803 1.61D-02 -5.77D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949078
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -196.459915728 2.02D-03 -1.49D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948967
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -196.459915976 3.72D-04 -2.49D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948979
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -196.459915981 1.44D-05 -4.31D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948976
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -196.459915981 8.52D-07 -7.84D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -196.459915980662 8.52D-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 -26.45683235 -2.90432312 -1.13231564 0.69987813 0.77170444
1.76720597 2.53183211 3.35232666 5.25182156 6.68111105
7.52781268 8.63550743 9.69896187 13.68446702 15.30501970
22.29823204
2 B3u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789
7.33122367 8.61246826 10.04379794
3 B2u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789
7.33122367 8.61246826 10.04379794
4 B1g 1.76720597 6.68111105 8.63550743
5 B1u -26.43334789 -1.22716646 0.58124590 1.45618029 2.14465963
2.73047740 3.68054305 4.52417715 8.39816368 8.73713517
9.43285289 10.04637719 10.71887327 18.52095667 22.55816507
74.26766348
6 B2g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717
8.00980599 9.92101272 13.64055315
7 B3g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717
8.00980599 9.92101272 13.64055315
8 Au 2.73047740 8.73713517 10.04637719
E(LUMO) : 0.58124590 au (symmetry 5)
- E(HOMO) : -0.26605598 au (symmetry 6)
------------------------------------------
gap : 0.84730188 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.140 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -196.459915980662
@ Nuclear repulsion: 62.307692307692
@ Electronic energy: -258.767608288355
@ Final gradient norm: 0.000000852283
Date and time (Linux) : Wed Oct 9 10:05:57 2019
Host name : nazare073.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 0.7019 -0.0530 0.0249 -0.0545 0.0261 0.0000 -0.1433
2 F :s -0.0098 0.5739 0.3321 0.1151 0.1169 -0.0000 -0.8330
3 F :s 0.0082 -0.0115 -0.0165 0.4776 0.1301 -0.0000 0.7207
4 F :s 0.0002 -0.1469 0.1591 -1.8489 0.0200 0.0000 -0.8075
5 F :pz -0.0132 -0.5261 0.7325 0.1707 -0.1647 0.0000 0.4069
6 F :pz 0.0083 0.1572 -0.1115 0.2183 -0.4297 -0.0000 -1.0363
7 F :pz 0.0051 0.1617 -0.1462 -0.0368 1.5558 0.0000 1.0116
8 F :dxx 0.0005 -0.0060 0.0057 0.0481 -0.0028 0.0041 0.0785
9 F :dyy 0.0005 -0.0060 0.0057 0.0481 -0.0028 -0.0041 0.0785
10 F :dzz 0.0013 0.0210 -0.0180 0.0521 0.0305 -0.0000 0.0645
11 F :dxx 0.0020 -0.0141 0.0033 0.3417 0.0776 0.2873 0.6421
12 F :dyy 0.0020 -0.0141 0.0033 0.3417 0.0776 -0.2873 0.6421
13 F :dzz 0.0002 0.0013 -0.0160 0.3962 -0.0047 0.0000 -0.0848
14 F :fxxz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 -0.0043 0.0376
15 F :fyyz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 0.0043 0.0376
16 F :fzzz 0.0002 -0.0082 0.0044 -0.0188 0.0457 0.0000 0.1106
Orbital 8 9 10 11 12 13
1 F :s 0.5917 0.4316 0.0000 0.4271 -0.0000 0.8356
2 F :s 2.6231 1.7082 0.0000 1.4955 -0.0000 2.5325
3 F :s -0.5510 0.2846 0.0000 -1.0251 0.0000 -1.5672
4 F :s 0.3571 -1.0024 -0.0000 -0.1816 -0.0000 -0.0680
5 F :pz 1.0373 -1.6030 -0.0000 0.3951 0.0000 0.1975
6 F :pz -1.7956 3.3633 0.0000 1.3780 -0.0000 -3.7794
7 F :pz 0.1570 0.6450 0.0000 -0.8016 -0.0000 0.0745
8 F :dxx -0.0960 -0.0157 -0.1259 0.0580 0.3856 -0.1092
9 F :dyy -0.0960 -0.0157 0.1259 0.0580 -0.3856 -0.1092
10 F :dzz -0.0905 0.0253 0.0000 -0.4458 0.0000 -0.4514
11 F :dxx -0.4975 0.2667 0.1189 -0.3865 -0.1476 -0.5959
12 F :dyy -0.4975 0.2667 -0.1189 -0.3865 0.1476 -0.5959
13 F :dzz -0.8510 -0.8023 0.0000 0.2163 0.0000 0.1521
14 F :fxxz 0.1153 -0.1472 0.2741 -0.1877 0.1304 0.5946
15 F :fyyz 0.1153 -0.1472 -0.2741 -0.1877 -0.1304 0.5946
16 F :fzzz 0.1772 -0.3081 0.0000 -0.3788 0.0000 0.4855
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356
2 F :px -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035
3 F :px -0.1570 0.7821 -0.1787 0.2207 0.0000 0.2020 -0.4175
4 F :dxz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367
5 F :dxz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350
6 F :fxxx -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378
7 F :fxyy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378
8 F :fxzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783
Orbital 8
1 F :px 0.8594
2 F :px -0.9529
3 F :px -0.2549
4 F :dxz -0.5632
5 F :dxz 0.4764
6 F :fxxx 0.2338
7 F :fxyy 0.2338
8 F :fxzz -0.4172
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356
2 F :py -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035
3 F :py -0.1570 0.7821 -0.1787 0.2207 -0.0000 0.2020 -0.4175
4 F :dyz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367
5 F :dyz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350
6 F :fxxy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378
7 F :fyyy -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378
8 F :fyzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783
Orbital 8
1 F :py 0.8594
2 F :py -0.9529
3 F :py -0.2549
4 F :dyz -0.5632
5 F :dyz 0.4764
6 F :fxxy 0.2338
7 F :fyyy 0.2338
8 F :fyzz -0.4172
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0083 -0.2518 0.7713
2 F :dxy 0.5745 0.2379 -0.2952
3 F :fxyz -0.0086 0.5482 0.2609
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7039 0.0013 -0.0515 -0.0476 0.0730 0.0000 0.1176
2 F :s -0.0089 0.6257 -0.4215 0.0499 -0.1726 0.0000 0.8231
3 F :s 0.0056 -0.0073 0.1410 0.8267 -0.1586 -0.0000 -1.7432
4 F :s -0.0011 0.2140 -9.3365 -18.8443 7.2852 -0.0000 13.0964
5 F :pz -0.0139 0.3621 -0.0517 0.1827 0.3641 0.0000 1.1084
6 F :pz 0.0119 -0.0261 0.2170 1.4273 -0.0784 -0.0000 -0.6743
7 F :pz 0.0049 -0.0919 3.7189 4.9993 -2.4090 0.0000 -3.2452
8 F :dxx 0.0002 0.0029 0.0107 0.0764 -0.0326 0.0041 -0.1643
9 F :dyy 0.0002 0.0029 0.0107 0.0764 -0.0326 -0.0041 -0.1643
10 F :dzz 0.0021 -0.0054 0.0164 0.0434 0.0107 -0.0000 -0.0920
11 F :dxx 0.0009 0.0060 0.1779 0.7306 -0.3810 -0.5072 -1.3818
12 F :dyy 0.0009 0.0060 0.1779 0.7306 -0.3810 0.5072 -1.3818
13 F :dzz 0.0009 -0.0147 0.0145 0.4841 0.2815 0.0000 -1.4694
14 F :fxxz -0.0002 0.0001 0.0092 -0.0522 -0.0292 0.0198 0.0946
15 F :fyyz -0.0002 0.0001 0.0092 -0.0522 -0.0292 -0.0198 0.0946
16 F :fzzz -0.0009 0.0024 0.0166 -0.0233 -0.0495 0.0000 0.0667
Orbital 8 9 10 11 12
1 F :s -0.3644 -0.0827 -0.0000 -0.0848 0.0000
2 F :s -1.9698 0.1638 -0.0000 -0.3055 0.0000
3 F :s 0.5898 2.8124 -0.0000 0.5873 0.0000
4 F :s -7.9051 -5.6172 0.0000 2.1008 0.0000
5 F :pz 1.7516 0.7586 -0.0000 -1.0028 0.0000
6 F :pz -1.2315 -2.5709 0.0000 0.1475 -0.0000
7 F :pz 1.7235 0.6461 -0.0000 -0.2298 -0.0000
8 F :dxx 0.0295 0.2959 -0.3434 0.1114 -0.2525
9 F :dyy 0.0295 0.2959 0.3434 0.1114 0.2525
10 F :dzz 0.1683 0.2053 0.0000 0.0107 -0.0000
11 F :dxx 0.8945 1.0148 0.3850 -0.2289 -0.1291
12 F :dyy 0.8945 1.0148 -0.3850 -0.2289 0.1291
13 F :dzz 0.2059 1.9078 -0.0000 0.2314 0.0000
14 F :fxxz 0.1478 -0.2069 -0.2833 0.4097 0.5123
15 F :fyyz 0.1478 -0.2069 0.2833 0.4097 -0.5123
16 F :fzzz 0.0855 -0.2774 0.0000 -0.2200 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232
2 F :px 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842
3 F :px 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543
4 F :dxz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139
5 F :dxz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698
6 F :fxxx 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657
7 F :fxyy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657
8 F :fxzz 0.0013 -0.0814 -0.2254 0.2241 -0.0000 0.8521 -0.2240
Orbital 8
1 F :px 0.5975
2 F :px 0.6209
3 F :px 0.1803
4 F :dxz -1.2607
5 F :dxz -1.3553
6 F :fxxx 0.0229
7 F :fxyy 0.0229
8 F :fxzz 0.9766
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232
2 F :py 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842
3 F :py 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543
4 F :dyz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139
5 F :dyz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698
6 F :fxxy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657
7 F :fyyy 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657
8 F :fyzz 0.0013 -0.0814 -0.2254 0.2241 0.0000 0.8521 -0.2240
Orbital 8
1 F :py 0.5975
2 F :py 0.6209
3 F :py 0.1803
4 F :dyz -1.2607
5 F :dyz -1.3553
6 F :fxxy 0.0229
7 F :fyyy 0.0229
8 F :fyzz 0.9766
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0082 -0.6867 0.5050
2 F :dxy 1.0144 0.7700 0.2581
3 F :fxyz -0.0395 -0.5666 -1.0247
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:05:57 2019
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -196.9745923886544290
Iter. 1: Coupled cluster CC2 energy : -196.9745562120066609
Iter. 2: Coupled cluster CC2 energy : -196.9761541129872171
Iter. 3: Coupled cluster CC2 energy : -196.9763101291795806
Iter. 4: Coupled cluster CC2 energy : -196.9762860077678113
Iter. 5: Coupled cluster CC2 energy : -196.9762843878687022
Iter. 6: Coupled cluster CC2 energy : -196.9762847422060474
Iter. 7: Coupled cluster CC2 energy : -196.9762847804940122
Iter. 8: Coupled cluster CC2 energy : -196.9762847722734875
CC2 energy converged to within 0.10D-07 is -196.976284772273
Final 2-norm of the CC vector function: 5.23704756D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4599159807
Total MP2 energy: -196.9745923887
Total CC2 energy: -196.9762847723
+--------------------------------------------+
! 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. 89
Start vector guessed from diagonal
... selected element no. 82
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 0.8511046984 23.1597369500
2 0.9828174541 26.7438233525
3 1.3435273708 36.5592394848
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.125180073911167
@@ 1 2 -195.993467318146003
@@ 1 3 -195.632757401424357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3239 %
Double Excitation Contribution : 1.6761 %
||T1||/||T2|| : 7.6592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.700125 |
| 7 7 | 1 1 | 89 | | -0.700121 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043230 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5547 %
Double Excitation Contribution : 2.4453 %
||T1||/||T2|| : 6.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.675793 |
| 7 7 | 1 1 | 89 | | 0.675793 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.046378 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.075768 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.046377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8448 %
Double Excitation Contribution : 4.1552 %
||T1||/||T2|| : 4.8027
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 | | 0.247223 |
| 1 1 | 2 3 | 28 | | 0.419607 |
| 5 5 | 1 2 | 68 | | 0.828407 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 82 68 | 3389 | 0.064957 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | 3984 | 0.064959 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.041166 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.041166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.040769
--------------------------
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. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7867804902 21.4093862082
2 0.8209949140 22.3404080399
3 1.2498632355 34.0105087103
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.189504282055282
@@ 1 2 -196.155289858251280
@@ 1 3 -195.726421536801467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4861 %
Double Excitation Contribution (+/-): 0.2594 % / 0.2545 %
||T1||/||T2|| : 13.9135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.695765 |
| 7 7 | 1 1 | 89 | | 0.695765 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.029683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3869 %
Double Excitation Contribution (+/-): 0.1783 % / 0.4347 %
||T1||/||T2|| : 12.7325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.702630 |
| 7 7 | 1 1 | 89 | | -0.702630 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.034600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0564 %
Double Excitation Contribution (+/-): 0.2919 % / 0.6518 %
||T1||/||T2|| : 10.2457
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 | | -0.719252 |
| 1 1 | 2 3 | 28 | | 0.222883 |
| 5 5 | 1 2 | 68 | | 0.622086 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022064 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022064 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | 0.023251 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | 0.023251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019428
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4649467159 12.6518437223
2 1.2838871196 34.9363456927
3 1.3172315743 35.8436944624
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.511338056417202
@@ 2 2 -195.692397652707854
@@ 2 3 -195.659053197951238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9206 %
Double Excitation Contribution : 3.0794 %
||T1||/||T2|| : 5.6102
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 | | 0.982405 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.045504 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.086843 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.074420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1603 %
Double Excitation Contribution : 2.8397 %
||T1||/||T2|| : 5.8494
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 | | 0.970905 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.077790 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.058461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7297 %
Double Excitation Contribution : 3.2703 %
||T1||/||T2|| : 5.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.970569 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | 0.055969 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.063449 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.059324 |
| 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | 0.038040 |
| 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.038334 |
| 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.038668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036168
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4467858182 12.1576605578
2 1.2381270889 33.6911519177
3 1.3076974112 35.5842566856
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.529498954103843
@@ 2 2 -195.738157683341853
@@ 2 3 -195.668587361108166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9799 %
Double Excitation Contribution (+/-): 0.3274 % / 0.6927 %
||T1||/||T2|| : 9.8504
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 | | 0.990581 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.040060 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.033109 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.036893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1694 %
Double Excitation Contribution (+/-): 0.2681 % / 0.5624 %
||T1||/||T2|| : 10.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.376661 |
| 5 6 | 2 1 | 53 | | 0.894599 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.025822 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | 0.019589 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.026099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9394 %
Double Excitation Contribution (+/-): 0.3023 % / 0.7584 %
||T1||/||T2|| : 9.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.906760 |
| 5 6 | 2 1 | 53 | | 0.390433 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.031203 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.022916 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.027514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020597
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4649467159 12.6518437223
2 1.2838871196 34.9363456927
3 1.3172315743 35.8436944624
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.511338056417202
@@ 3 2 -195.692397652707854
@@ 3 3 -195.659053197951238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9206 %
Double Excitation Contribution : 3.0794 %
||T1||/||T2|| : 5.6102
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 | | 0.982405 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.045504 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.074420 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.086843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1603 %
Double Excitation Contribution : 2.8397 %
||T1||/||T2|| : 5.8494
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 | | 0.970905 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.058461 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.077790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7297 %
Double Excitation Contribution : 3.2703 %
||T1||/||T2|| : 5.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.970569 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.059324 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.055969 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.063449 |
| 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | 0.038040 |
| 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.038668 |
| 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.038334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036168
*******************************************************************************
--------------------------
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. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4467858182 12.1576605578
2 1.2381270889 33.6911519177
3 1.3076974112 35.5842566856
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.529498954103843
@@ 3 2 -195.738157683341825
@@ 3 3 -195.668587361108166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9799 %
Double Excitation Contribution (+/-): 0.3274 % / 0.6927 %
||T1||/||T2|| : 9.8504
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 | | 0.990581 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.036893 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.040060 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.033109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1694 %
Double Excitation Contribution (+/-): 0.2681 % / 0.5624 %
||T1||/||T2|| : 10.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.376661 |
| 5 7 | 2 1 | 56 | | 0.894599 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.026099 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.025822 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | -0.019589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9394 %
Double Excitation Contribution (+/-): 0.3023 % / 0.7584 %
||T1||/||T2|| : 9.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.906760 |
| 5 7 | 2 1 | 56 | | 0.390433 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.022916 |
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.027514 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.031203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020597
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8450923048 22.9961313999
2 0.8511041174 23.1597211414
3 1.5488023672 42.1450562805
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.131192467432982
@@ 4 2 -196.125180654869439
@@ 4 3 -195.427482405025160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0413 %
Double Excitation Contribution : 1.9587 %
||T1||/||T2|| : 7.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.698711 |
| 7 6 | 1 1 | 30 | | 0.698711 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.038933 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.038933 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.038933 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.038933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8527 %
Double Excitation Contribution : 2.1473 %
||T1||/||T2|| : 6.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.698443 |
| 7 6 | 1 1 | 30 | | 0.698443 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040567 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045694 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.040567 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.045694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.029307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6077 %
Double Excitation Contribution : 5.3923 %
||T1||/||T2|| : 4.1887
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 | | 0.686844 |
| 3 2 | 1 1 | 10 | | 0.686844 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 12 1 3 | 11 38 | 6226 | 0.051550 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.056945 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | 0.056945 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | 5568 | 0.051550 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.060166 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.047633 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.047633 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.060166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194533
Printed all double excitations greater than 0.046443
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8209945281 22.3403975396
2 0.8456007115 23.0099658483
3 1.5363307198 41.8056854906
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.155290244127826
@@ 4 2 -196.130684060793044
@@ 4 3 -195.439954052454823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3869 %
Double Excitation Contribution (+/-): 0.1783 % / 0.4348 %
||T1||/||T2|| : 12.7323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702630 |
| 7 6 | 1 1 | 30 | | 0.702630 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.016033 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018574 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.016033 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3129 %
Double Excitation Contribution (+/-): 0.1859 % / 0.5012 %
||T1||/||T2|| : 12.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.703294 |
| 7 6 | 1 1 | 30 | | -0.703294 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.017029 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022182 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.017029 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.022182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.4340 % / 1.1951 %
||T1||/||T2|| : 7.7707
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 | | 0.699176 |
| 3 2 | 1 1 | 10 | | 0.699176 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | -0.026079 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | -0.028813 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | -0.028813 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | -0.026079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
*******************************************************************************
--------------------------
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. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5005903505 13.6217563604
2 0.5338158243 14.5258674920
3 1.2589672914 34.2582426744
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.475694421732584
@@ 5 2 -196.442468947987237
@@ 5 3 -195.717317480859407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7080 %
Double Excitation Contribution : 2.2920 %
||T1||/||T2|| : 6.5291
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 | | 0.698336 |
| 3 7 | 1 1 | 90 | | -0.698336 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035907 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.053907 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.035907 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.053907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4638 %
Double Excitation Contribution : 2.5362 %
||T1||/||T2|| : 6.1991
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 | | 0.697125 |
| 3 7 | 1 1 | 90 | | 0.697125 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.043017 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.055178 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.043017 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.055178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0473 %
Double Excitation Contribution : 3.9527 %
||T1||/||T2|| : 4.9294
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 | | 0.954482 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.054146 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.075934 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.075934 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | 0.047035 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.040901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039763
*******************************************************************************
--------------------------
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. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4580632222 12.4645343306
2 0.4851282508 13.2010112244
3 1.2144369791 33.0465112374
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.518221550115328
@@ 5 2 -196.491156521445532
@@ 5 3 -195.761847793160143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3411 %
Double Excitation Contribution (+/-): 0.2224 % / 0.4364 %
||T1||/||T2|| : 12.2792
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 | | 0.701413 |
| 3 7 | 1 1 | 90 | | 0.701413 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.017629 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.017453 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020733 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.017453 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020733 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.017629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2725 %
Double Excitation Contribution (+/-): 0.2149 % / 0.5126 %
||T1||/||T2|| : 11.6815
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 | | 0.703486 |
| 3 7 | 1 1 | 90 | | -0.703486 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020935 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021202 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.020935 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8623 %
Double Excitation Contribution (+/-): 0.3946 % / 0.7431 %
||T1||/||T2|| : 9.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | -0.286813 |
| 1 5 | 2 2 | 71 | | 0.227280 |
| 5 1 | 1 3 | 29 | | 0.917332 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.030202 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.035034 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.030202 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.035034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021333
*******************************************************************************
--------------------------
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. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5057021471 13.7608554204
2 0.6134262122 16.6921763441
3 1.3848275656 37.6830749514
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.470582625179929
@@ 6 2 -196.362858560094395
@@ 6 3 -195.591457206700369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7004 %
Double Excitation Contribution : 2.2996 %
||T1||/||T2|| : 6.5180
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 | | 0.963656 |
| 1 6 | 2 1 | 54 | | 0.212594 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.063593 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.051713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1915 %
Double Excitation Contribution : 2.8085 %
||T1||/||T2|| : 5.8827
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 | | -0.211181 |
| 1 6 | 2 1 | 54 | | 0.961129 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.033563 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.078058 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.065259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1289 %
Double Excitation Contribution : 3.8711 %
||T1||/||T2|| : 4.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | 0.961502 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.050191 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.043776 |
| 2 5 6 6 | 5 13 1 1 | 87 64 | 6135 | 0.039638 |
| 6 5 1 5 | 4 11 3 1 | 18 64 | 10830 | 0.043379 |
| 6 5 1 5 | 5 12 1 1 | 5 65 | 10885 | 0.058487 |
| 6 5 1 5 | 5 12 2 1 | 12 65 | 10892 | 0.054656 |
| 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | -0.041571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039350
*******************************************************************************
--------------------------
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. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4833727215 13.1532408426
2 0.6039973142 16.4356029779
3 1.3717265218 37.3265774169
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.492912050727568
@@ 6 2 -196.372287458096650
@@ 6 3 -195.604558250429562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2535 %
Double Excitation Contribution (+/-): 0.2379 % / 0.5086 %
||T1||/||T2|| : 11.5304
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 | | 0.984326 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.028906 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.022293 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.026073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1017 %
Double Excitation Contribution (+/-): 0.2737 % / 0.6245 %
||T1||/||T2|| : 10.5037
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 | | 0.984500 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.035740 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028873 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.033031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9126 %
Double Excitation Contribution (+/-): 0.2351 % / 0.8524 %
||T1||/||T2|| : 9.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | 0.950855 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 11 3 1 | 18 64 | (-) 10830 | -0.020899 |
| 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | -0.028351 |
| 6 5 1 5 | 5 12 2 1 | 12 65 | (-) 10892 | -0.026526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020856
*******************************************************************************
--------------------------
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. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5057021778 13.7608562552
2 0.6134263520 16.6921801488
3 1.3848274784 37.6830725787
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.470582594499973
@@ 7 2 -196.362858420274023
@@ 7 3 -195.591457293893114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7004 %
Double Excitation Contribution : 2.2996 %
||T1||/||T2|| : 6.5181
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 | | 0.963656 |
| 1 7 | 2 1 | 57 | | 0.212594 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.051712 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.063593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1915 %
Double Excitation Contribution : 2.8085 %
||T1||/||T2|| : 5.8827
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 | | -0.211182 |
| 1 7 | 2 1 | 57 | | 0.961129 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.033565 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.065258 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.078057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1287 %
Double Excitation Contribution : 3.8713 %
||T1||/||T2|| : 4.9831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | 0.961502 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.050193 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.043778 |
| 3 5 7 7 | 2 5 1 1 | 91 59 | 5659 | 0.039636 |
| 7 5 1 5 | 4 11 3 1 | 18 64 | 13754 | 0.043381 |
| 7 5 1 5 | 5 12 1 1 | 5 65 | 13809 | 0.054654 |
| 7 5 1 5 | 5 12 2 1 | 12 65 | 13816 | 0.058486 |
| 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.041591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039351
*******************************************************************************
--------------------------
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. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4833726799 13.1532397084
2 0.6039974671 16.4356071388
3 1.3717258094 37.3265580306
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.492912092408176
@@ 7 2 -196.372287305186205
@@ 7 3 -195.604558962863166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2535 %
Double Excitation Contribution (+/-): 0.2379 % / 0.5086 %
||T1||/||T2|| : 11.5304
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 | | 0.984326 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.022293 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.026073 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.028906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1018 %
Double Excitation Contribution (+/-): 0.2737 % / 0.6245 %
||T1||/||T2|| : 10.5037
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 | | 0.984499 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028873 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.033030 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.035739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.2351 % / 0.8524 %
||T1||/||T2|| : 9.5370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | -0.950856 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 11 3 1 | 18 64 | (-) 13754 | 0.020898 |
| 7 5 1 5 | 5 12 1 1 | 5 65 | (-) 13809 | 0.026526 |
| 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | 0.028351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020857
*******************************************************************************
--------------------------
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. 30
Start vector guessed from diagonal
... selected element no. 37
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 0.5005905755 13.6217624825
2 0.5053219632 13.7505100911
3 1.8129335628 49.3324317258
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.475694196749032
@@ 8 2 -196.470962809048075
@@ 8 3 -195.163351209424548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7079 %
Double Excitation Contribution : 2.2921 %
||T1||/||T2|| : 6.5290
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 | | 0.698330 |
| 3 6 | 1 1 | 30 | | 0.698340 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043090 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.046732 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.043089 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.046731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7735 %
Double Excitation Contribution : 2.2265 %
||T1||/||T2|| : 6.6268
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 | | -0.698491 |
| 3 6 | 1 1 | 30 | | 0.698496 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040645 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.046770 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040645 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.046769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0686 %
Double Excitation Contribution : 99.9314 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.017080 |
| 2 7 | 3 1 | 39 | | -0.006264 |
| 3 6 | 2 1 | 31 | | 0.017086 |
| 3 6 | 3 1 | 32 | | -0.006264 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.706843 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.706877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005236
Printed all double excitations greater than 0.199931
*******************************************************************************
--------------------------
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. 30
Start vector guessed from diagonal
... selected element no. 37
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 0.4851282508 13.2010112244
2 0.5074105913 13.8073445509
3 1.8129231009 49.3321470420
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.491156521445845
@@ 8 2 -196.468874181015707
@@ 8 3 -195.163361671363106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2725 %
Double Excitation Contribution (+/-): 0.2149 % / 0.5126 %
||T1||/||T2|| : 11.6815
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 | | 0.703486 |
| 3 6 | 1 1 | 30 | | 0.703486 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.020155 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021981 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.020155 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.2277 % / 0.5516 %
||T1||/||T2|| : 11.2836
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 | | 0.703662 |
| 3 6 | 1 1 | 30 | | -0.703662 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021745 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022347 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021745 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2751 %
Double Excitation Contribution (+/-): 4.6452 % / 95.0797 %
||T1||/||T2|| : 0.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.033930 |
| 2 7 | 3 1 | 39 | | -0.012736 |
| 3 6 | 2 1 | 31 | | -0.033930 |
| 3 6 | 3 1 | 32 | | 0.012736 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.215514 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.689487 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.689487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.010490
Printed all double excitations greater than 0.199725
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 : -196.9762847722734875
Iter. 1: Coupled cluster CCSD energy : -196.9737522550450706
Iter. 2: Coupled cluster CCSD energy : -196.9779298358948552
Iter. 3: Coupled cluster CCSD energy : -196.9782626589752113
Iter. 4: Coupled cluster CCSD energy : -196.9782328232830935
Iter. 5: Coupled cluster CCSD energy : -196.9782399212991209
Iter. 6: Coupled cluster CCSD energy : -196.9782397235802875
Iter. 7: Coupled cluster CCSD energy : -196.9782395260657495
Iter. 8: Coupled cluster CCSD energy : -196.9782394602781039
Iter. 9: Coupled cluster CCSD energy : -196.9782394545136981
CCSD energy converged to within 0.10D-07 is -196.978239454514
Final 2-norm of the CC vector function: 2.08522738D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4599159807
Total RSTAR energy: -196.9762847723
Total CCSD energy: -196.9782394545
+--------------------------------------------+
! 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 0.8488050185 23.0971594789
2 0.9897005622 26.9311222512
3 1.2394520788 33.7272067257
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.129434435969927
@@ 1 2 -195.988538892299005
@@ 1 3 -195.738787375727810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9837 %
Double Excitation Contribution : 2.0163 %
||T1||/||T2|| : 6.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.698734 |
| 7 7 | 1 1 | 89 | | -0.698734 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.049208 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4917 %
Double Excitation Contribution : 2.5083 %
||T1||/||T2|| : 6.2345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.672253 |
| 7 7 | 1 1 | 89 | | 0.672253 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047645 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.066816 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.047645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4972 %
Double Excitation Contribution : 99.5028 %
||T1||/||T2|| : 0.0707
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 | | 0.046643 |
| 3 3 | 1 1 | 47 | | -0.046635 |
| 6 6 | 1 1 | 82 | | 0.017236 |
| 7 7 | 1 1 | 89 | | -0.017233 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.381521 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.381456 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.505113 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.505063 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.222118 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.222103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.014102
Printed all double excitations greater than 0.199502
--------------------------
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 0.7849075958 21.3584221592
2 0.8195283770 22.3005015378
3 1.2483132303 33.9683309254
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.193331858693142
@@ 1 2 -196.158711077502858
@@ 1 3 -195.729926224165780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4806 %
Double Excitation Contribution (+/-): 0.2653 % / 0.2541 %
||T1||/||T2|| : 13.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.695443 |
| 7 7 | 1 1 | 89 | | 0.695443 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.030349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3493 %
Double Excitation Contribution (+/-): 0.1496 % / 0.5011 %
||T1||/||T2|| : 12.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.702289 |
| 7 7 | 1 1 | 89 | | -0.702289 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.037186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8886 %
Double Excitation Contribution (+/-): 0.3283 % / 0.7830 %
||T1||/||T2|| : 9.4329
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 | | -0.710571 |
| 1 1 | 2 3 | 28 | | 0.229620 |
| 5 5 | 1 2 | 68 | | 0.626673 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022294 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022294 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | 0.024408 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | 0.024408 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.026018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021084
*******************************************************************************
--------------------------
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 0.4715726993 12.8321459023
2 1.2682246374 34.5101478736
3 1.2823262086 34.8938711451
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.506666755262302
@@ 2 2 -195.710014817084215
@@ 2 3 -195.695913245900527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9652 %
Double Excitation Contribution : 3.0348 %
||T1||/||T2|| : 5.6526
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 | | 0.982309 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048167 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.087949 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.067605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196942
Printed all double excitations greater than 0.034841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4192 %
Double Excitation Contribution : 96.5808 %
||T1||/||T2|| : 0.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.046524 |
| 5 6 | 2 1 | 53 | | -0.176653 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.332046 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.400733 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.790881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.036982
Printed all double excitations greater than 0.196551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4712 %
Double Excitation Contribution : 7.5288 %
||T1||/||T2|| : 3.5046
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 | | 0.946100 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.074912 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.143472 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.157135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054877
*******************************************************************************
--------------------------
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 0.4528790190 12.3234649856
2 1.2190449945 33.1719017156
3 1.2376430432 33.6779803642
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.525360435552756
@@ 2 2 -195.759194459976300
@@ 2 3 -195.740596411280649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0874 %
Double Excitation Contribution (+/-): 0.2437 % / 0.6690 %
||T1||/||T2|| : 10.4199
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 | | 0.990659 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.039907 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.027777 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.034575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6270 %
Double Excitation Contribution (+/-): 45.4017 % / 53.9713 %
||T1||/||T2|| : 0.0794
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 | | 0.062768 |
| 2 1 | 1 3 | 15 | | 0.037545 |
| 5 6 | 2 1 | 53 | | 0.026267 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.547624 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.654721 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.250154 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.375028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.015837
Printed all double excitations greater than 0.199372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4824 %
Double Excitation Contribution (+/-): 1.0975 % / 1.4201 %
||T1||/||T2|| : 6.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.370501 |
| 5 6 | 2 1 | 53 | | 0.881739 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.049120 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.090784 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.068652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.031734
*******************************************************************************
--------------------------
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 0.4715726993 12.8321459023
2 1.2682246374 34.5101478736
3 1.2823262086 34.8938711451
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.506666755262273
@@ 3 2 -195.710014817084215
@@ 3 3 -195.695913245900499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9652 %
Double Excitation Contribution : 3.0348 %
||T1||/||T2|| : 5.6526
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 | | 0.982309 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048167 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.067605 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.087949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196942
Printed all double excitations greater than 0.034841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4192 %
Double Excitation Contribution : 96.5808 %
||T1||/||T2|| : 0.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.046524 |
| 5 7 | 2 1 | 56 | | -0.176653 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.400733 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.332046 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.790881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.036982
Printed all double excitations greater than 0.196551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4712 %
Double Excitation Contribution : 7.5288 %
||T1||/||T2|| : 3.5046
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 | | 0.946100 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.074912 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.157135 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.143472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054877
*******************************************************************************
--------------------------
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 0.4528790190 12.3234649856
2 1.2190449945 33.1719017156
3 1.2376430432 33.6779803642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.525360435552756
@@ 3 2 -195.759194459976300
@@ 3 3 -195.740596411280649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0874 %
Double Excitation Contribution (+/-): 0.2437 % / 0.6690 %
||T1||/||T2|| : 10.4199
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 | | 0.990659 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.034575 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.039907 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.027777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6270 %
Double Excitation Contribution (+/-): 45.4017 % / 53.9713 %
||T1||/||T2|| : 0.0794
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 | | 0.062768 |
| 3 1 | 1 3 | 15 | | 0.037545 |
| 5 7 | 2 1 | 56 | | 0.026267 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.250154 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.547624 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.654721 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.375028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.015837
Printed all double excitations greater than 0.199372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4824 %
Double Excitation Contribution (+/-): 1.0975 % / 1.4201 %
||T1||/||T2|| : 6.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.370501 |
| 5 7 | 2 1 | 56 | | 0.881739 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.068652 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.049120 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.090784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.031734
*******************************************************************************
--------------------------
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 0.8434206067 22.9506421789
2 0.8488050742 23.0971609932
3 1.2394525756 33.7272202449
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.134818847837749
@@ 4 2 -196.129434380321783
@@ 4 3 -195.738786878906865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6561 %
Double Excitation Contribution : 2.3439 %
||T1||/||T2|| : 6.4548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.697141 |
| 7 6 | 1 1 | 30 | | 0.697141 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.043606 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.043606 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.043606 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.030620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3310 %
Double Excitation Contribution : 2.6690 %
||T1||/||T2|| : 6.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.696403 |
| 7 6 | 1 1 | 30 | | 0.696403 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.044643 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.053445 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.044643 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.053445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2610 %
Double Excitation Contribution : 99.7390 %
||T1||/||T2|| : 0.0512
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 | | 0.033796 |
| 3 2 | 1 1 | 10 | | 0.033796 |
| 6 7 | 1 1 | 37 | | 0.012483 |
| 7 6 | 1 1 | 30 | | 0.012483 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.731743 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.437202 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.437202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.010218
Printed all double excitations greater than 0.199739
*******************************************************************************
--------------------------
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 0.8195289818 22.3005179957
2 0.8434356308 22.9510510064
3 1.1995522522 32.6414772139
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.158710472685271
@@ 4 2 -196.134803823700565
@@ 4 3 -195.778687202336272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3492 %
Double Excitation Contribution (+/-): 0.1496 % / 0.5011 %
||T1||/||T2|| : 12.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702290 |
| 7 6 | 1 1 | 30 | | 0.702290 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.016169 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.021018 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.016169 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2430 %
Double Excitation Contribution (+/-): 0.1535 % / 0.6035 %
||T1||/||T2|| : 11.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702849 |
| 7 6 | 1 1 | 30 | | -0.702849 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.025957 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.025957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1164 %
Double Excitation Contribution (+/-): 0.2581 % / 99.6256 %
||T1||/||T2|| : 0.0341
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 | | 0.014787 |
| 3 2 | 1 1 | 10 | | -0.014787 |
| 6 7 | 1 1 | 37 | | 0.018631 |
| 7 6 | 1 1 | 30 | | -0.018631 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.756851 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.429216 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.429216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.006822
Printed all double excitations greater than 0.199884
*******************************************************************************
--------------------------
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 0.5011497091 13.6369772813
2 0.5351966265 14.5634410324
3 1.2652050827 34.4279816099
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.477089745404044
@@ 5 2 -196.443042827981401
@@ 5 3 -195.713034371807424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4296 %
Double Excitation Contribution : 2.5704 %
||T1||/||T2|| : 6.1566
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 | | 0.697282 |
| 3 7 | 1 1 | 90 | | -0.697282 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033377 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.032552 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.062685 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.032552 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033377 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.062685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2337 %
Double Excitation Contribution : 2.7663 %
||T1||/||T2|| : 5.9287
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 | | 0.696244 |
| 3 7 | 1 1 | 90 | | 0.696244 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.042288 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.061842 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.042288 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.061842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197214
Printed all double excitations greater than 0.033264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8754 %
Double Excitation Contribution : 9.1246 %
||T1||/||T2|| : 3.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 71 | | 0.195171 |
| 5 1 | 1 3 | 29 | | 0.920366 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.068294 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.068294 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.157747 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.157747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
*******************************************************************************
--------------------------
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 0.4582314163 12.4691111251
2 0.4860698767 13.2266341675
3 1.2182747988 33.1509436238
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.520008038248591
@@ 5 2 -196.492169577824484
@@ 5 3 -195.759964655699662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3501 %
Double Excitation Contribution (+/-): 0.1919 % / 0.4580 %
||T1||/||T2|| : 12.3637
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 | | 0.701306 |
| 3 7 | 1 1 | 90 | | 0.701306 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.017254 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016926 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022488 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016926 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.022488 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.017254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2788 %
Double Excitation Contribution (+/-): 0.1672 % / 0.5541 %
||T1||/||T2|| : 11.7325
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 | | 0.703437 |
| 3 7 | 1 1 | 90 | | -0.703437 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022476 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022636 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022476 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7601 %
Double Excitation Contribution (+/-): 0.3095 % / 0.9304 %
||T1||/||T2|| : 8.9248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | -0.302880 |
| 1 5 | 2 2 | 71 | | 0.243058 |
| 5 1 | 1 3 | 29 | | 0.906715 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.025816 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.032936 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.025816 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.032936 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.026175 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.026175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022270
*******************************************************************************
--------------------------
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 0.5068996519 13.7934411845
2 0.6157289097 16.7548359297
3 1.2773771671 34.7592008757
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.471339802585504
@@ 6 2 -196.362510544861834
@@ 6 3 -195.700862287385945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4683 %
Double Excitation Contribution : 2.5317 %
||T1||/||T2|| : 6.2047
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 | | 0.961772 |
| 1 6 | 2 1 | 54 | | 0.215129 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.033324 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.070495 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.050476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9748 %
Double Excitation Contribution : 3.0252 %
||T1||/||T2|| : 5.6618
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 | | -0.213991 |
| 1 6 | 2 1 | 54 | | 0.959124 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.083619 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.062022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.034786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6926 %
Double Excitation Contribution : 98.3074 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | -0.107267 |
| 5 2 | 1 1 | 22 | | -0.068232 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.712974 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.615494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.026020
Printed all double excitations greater than 0.198300
*******************************************************************************
--------------------------
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 0.4846041279 13.1867491128
2 0.6062801393 16.4977218086
3 1.2563443657 34.1868692354
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.493635326657483
@@ 6 2 -196.371959315243146
@@ 6 3 -195.721895088802626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2560 %
Double Excitation Contribution (+/-): 0.1961 % / 0.5479 %
||T1||/||T2|| : 11.5503
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 | | 0.984068 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.032088 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.019754 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.026441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1299 %
Double Excitation Contribution (+/-): 0.2141 % / 0.6560 %
||T1||/||T2|| : 10.6738
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 | | 0.984186 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.037028 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.024412 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.032331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8016 %
Double Excitation Contribution (+/-): 10.4562 % / 87.7422 %
||T1||/||T2|| : 0.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | -0.120435 |
| 5 2 | 1 1 | 22 | | 0.055385 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.486943 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.313633 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.734654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.026844
Printed all double excitations greater than 0.198190
*******************************************************************************
--------------------------
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 0.5068996519 13.7934411844
2 0.6157289096 16.7548359270
3 1.2773771671 34.7592008747
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.471339802589227
@@ 7 2 -196.362510544960401
@@ 7 3 -195.700862287423547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4683 %
Double Excitation Contribution : 2.5317 %
||T1||/||T2|| : 6.2047
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 | | 0.961772 |
| 1 7 | 2 1 | 57 | | 0.215129 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.033324 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.050476 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.070495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9748 %
Double Excitation Contribution : 3.0252 %
||T1||/||T2|| : 5.6618
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 | | -0.213991 |
| 1 7 | 2 1 | 57 | | 0.959124 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.062022 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.083619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.034786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6926 %
Double Excitation Contribution : 98.3074 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | -0.107267 |
| 5 3 | 1 1 | 25 | | -0.068232 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.712966 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.615502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.026020
Printed all double excitations greater than 0.198300
*******************************************************************************
--------------------------
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 0.4846041276 13.1867491058
2 0.6062801391 16.4977218049
3 1.2563443651 34.1868692178
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.493635326917115
@@ 7 2 -196.371959315379456
@@ 7 3 -195.721895089447912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2560 %
Double Excitation Contribution (+/-): 0.1961 % / 0.5479 %
||T1||/||T2|| : 11.5503
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 | | 0.984068 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.019754 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.026441 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.032088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1299 %
Double Excitation Contribution (+/-): 0.2141 % / 0.6560 %
||T1||/||T2|| : 10.6738
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 | | 0.984186 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.024412 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.032331 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.037028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8016 %
Double Excitation Contribution (+/-): 10.4562 % / 87.7422 %
||T1||/||T2|| : 0.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | 0.120435 |
| 5 3 | 1 1 | 25 | | -0.055385 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.313633 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.486937 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.734661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.026844
Printed all double excitations greater than 0.198190
*******************************************************************************
--------------------------
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 0.5011496055 13.6369744631
2 0.5059850981 13.7685549084
3 1.3031728507 35.4611371324
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.477089848970763
@@ 8 2 -196.472254356430938
@@ 8 3 -195.675066603812922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4296 %
Double Excitation Contribution : 2.5704 %
||T1||/||T2|| : 6.1566
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 | | 0.697282 |
| 3 6 | 1 1 | 30 | | 0.697282 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043800 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052262 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.043800 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.052262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5491 %
Double Excitation Contribution : 2.4509 %
||T1||/||T2|| : 6.3088
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 | | -0.697627 |
| 3 6 | 1 1 | 30 | | 0.697627 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040928 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052132 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040928 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.052132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.031311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0083 %
Double Excitation Contribution : 99.9917 %
||T1||/||T2|| : 0.0091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.005394 |
| 2 7 | 3 1 | 39 | | -0.002957 |
| 3 6 | 2 1 | 31 | | 0.005393 |
| 3 6 | 3 1 | 32 | | -0.002957 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.646711 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | 0.227327 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.646744 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | 0.227320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
*******************************************************************************
--------------------------
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 0.4860698767 13.2266341675
2 0.5083837384 13.8338252327
3 1.2582366420 34.2383606932
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.492169577824512
@@ 8 2 -196.469855716077916
@@ 8 3 -195.720002812489440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2788 %
Double Excitation Contribution (+/-): 0.1672 % / 0.5541 %
||T1||/||T2|| : 11.7325
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 | | 0.703437 |
| 3 6 | 1 1 | 30 | | 0.703437 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021023 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.024089 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021023 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.024089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2252 %
Double Excitation Contribution (+/-): 0.1790 % / 0.5959 %
||T1||/||T2|| : 11.3164
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 | | 0.703613 |
| 3 6 | 1 1 | 30 | | -0.703613 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.022235 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.024074 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022235 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.024074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0332 %
Double Excitation Contribution (+/-): 2.7513 % / 97.2155 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.010725 |
| 2 7 | 3 1 | 39 | | -0.006131 |
| 3 6 | 2 1 | 31 | | -0.010725 |
| 3 6 | 3 1 | 32 | | 0.006131 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.638754 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.221481 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.638754 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.221481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.003644
Printed all double excitations greater than 0.199967
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 : -196.9782394545136981
Iter. 1: Coupled cluster CC3 energy : -196.9876954834154503
Iter. 2: Coupled cluster CC3 energy : -196.9874864673526247
Iter. 3: Coupled cluster CC3 energy : -196.9875866494410843
Iter. 4: Coupled cluster CC3 energy : -196.9876094431263596
Iter. 5: Coupled cluster CC3 energy : -196.9876046329615065
Iter. 6: Coupled cluster CC3 energy : -196.9876047178896670
Iter. 7: Coupled cluster CC3 energy : -196.9876047757686308
Iter. 8: Coupled cluster CC3 energy : -196.9876047579169267
Iter. 9: Coupled cluster CC3 energy : -196.9876047587698338
CC3 energy converged to within 0.10D-07 is -196.987604758770
Final 2-norm of the CC vector function: 6.27067711D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4599159807
Total RSTAR energy: -196.9782394545
Total CC3 energy: -196.9876047588
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.239452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8495694751 23.1179613993
2 0.9882633082 26.8920125797
3 1.0284746851 27.9862198057
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.138035283694109
@@ 1 2 -195.999341450583330
@@ 1 3 -195.959130073696713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5203 %
Double Excitation Contribution : 2.4797 %
||T1||/||T2|| : 6.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697054 |
| 7 7 | 1 1 | 89 | | -0.697054 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055108 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.055108 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.034681 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.034681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3250 %
Double Excitation Contribution : 3.6750 %
||T1||/||T2|| : 5.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.669099 |
| 7 7 | 1 1 | 89 | | 0.669099 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054489 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.079764 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054489 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.043046 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.043046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3707 %
Double Excitation Contribution : 99.6293 %
||T1||/||T2|| : 0.0610
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 | | 0.022843 |
| 3 3 | 1 1 | 47 | | -0.022843 |
| 6 6 | 1 1 | 82 | | 0.036327 |
| 7 7 | 1 1 | 89 | | -0.036327 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.355695 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.355694 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.527882 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.527882 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.234846 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.234846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.012177
Printed all double excitations greater than 0.199629
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849467 23.115173
2 0.988025 26.885521
3 1.039640 28.290046
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.039640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849472 23.115297
2 0.988035 26.885810
3 1.039088 28.275015
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.039088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849471 23.115282
2 0.988034 26.885780
3 1.039114 28.275737
Converged root to diff. -0.000027 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.948490519721133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5522 %
Double Excitation Contribution : 2.4478 %
||T1||/||T2|| : 6.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697170 |
| 7 7 | 1 1 | 89 | | -0.697170 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054805 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054805 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.033595 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.033595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5061 %
Double Excitation Contribution : 3.4939 %
||T1||/||T2|| : 5.2556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.669783 |
| 7 7 | 1 1 | 89 | | 0.669783 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054281 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.079059 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054281 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.038199 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.038199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3421 %
Double Excitation Contribution : 99.6579 %
||T1||/||T2|| : 0.0586
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 | | 0.023503 |
| 3 3 | 1 1 | 47 | | -0.023503 |
| 6 6 | 1 1 | 82 | | 0.033860 |
| 7 7 | 1 1 | 89 | | -0.033860 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.356632 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.356632 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.526949 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.526949 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.234260 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.234261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.011698
Printed all double excitations greater than 0.199658
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= 0.988034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849450 23.114702
2 0.987982 26.884366
Converged root to diff. 0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.999622442211461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5591 %
Double Excitation Contribution : 2.4409 %
||T1||/||T2|| : 6.3220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697194 |
| 7 7 | 1 1 | 89 | | -0.697194 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054725 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054725 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.033389 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.033389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5385 %
Double Excitation Contribution : 3.4615 %
||T1||/||T2|| : 5.2810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.669908 |
| 7 7 | 1 1 | 89 | | 0.669908 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054215 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.078882 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054215 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.037318 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.037318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.037210
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.849450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849389 23.113051
Converged root to diff. 0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.138215742692068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5772 %
Double Excitation Contribution : 2.4228 %
||T1||/||T2|| : 6.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697261 |
| 7 7 | 1 1 | 89 | | -0.697261 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054557 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054557 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.032761 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.032761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197562
Printed all double excitations greater than 0.031130
--------------------------
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= 1.248313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7879232852 21.4404832425
2 0.8214367287 22.3524304276
3 1.0600372143 28.8450799155
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.199681473536458
@@ 1 2 -196.166168030114676
@@ 1 3 -195.927567544458697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3719 %
Double Excitation Contribution (+/-): 0.3437 % / 0.2844 %
||T1||/||T2|| : 12.5781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.695218 |
| 7 7 | 1 1 | 89 | | 0.695218 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.035411 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.016842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1920 %
Double Excitation Contribution (+/-): 0.1747 % / 0.6333 %
||T1||/||T2|| : 11.0799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.701726 |
| 7 7 | 1 1 | 89 | | -0.701726 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.042865 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.024092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8524 %
Double Excitation Contribution (+/-): 98.9056 % / 0.2420 %
||T1||/||T2|| : 0.0927
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 | | -0.040302 |
| 3 3 | 1 1 | 47 | | -0.040302 |
| 6 6 | 1 1 | 82 | | -0.050758 |
| 7 7 | 1 1 | 89 | | -0.050758 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.988087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.018465
Printed all double excitations greater than 0.199146
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= 1.060037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787694 21.434257
2 0.821269 22.347873
3 1.071940 29.168972
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= 1.071940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787714 21.434800
2 0.821288 22.348396
3 1.071232 29.149717
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= 1.071232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787713 21.434767
2 0.821287 22.348365
3 1.071274 29.150861
Converged root to diff. -0.000042 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.916330314222961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3784 %
Double Excitation Contribution (+/-): 0.3384 % / 0.2832 %
||T1||/||T2|| : 12.6438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.695233 |
| 7 7 | 1 1 | 89 | | 0.695233 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.035126 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.016212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2021 %
Double Excitation Contribution (+/-): 0.1736 % / 0.6244 %
||T1||/||T2|| : 11.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.701762 |
| 7 7 | 1 1 | 89 | | -0.701762 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.042550 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.023246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8299 %
Double Excitation Contribution (+/-): 98.9224 % / 0.2477 %
||T1||/||T2|| : 0.0915
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 | | -0.042012 |
| 3 3 | 1 1 | 47 | | -0.042012 |
| 6 6 | 1 1 | 82 | | -0.048103 |
| 7 7 | 1 1 | 89 | | -0.048103 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.987973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.018220
Printed all double excitations greater than 0.199168
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787451 21.427631
2 0.821086 22.342892
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787451 21.427623
2 0.821086 22.342884
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.166518848134643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3856 %
Double Excitation Contribution (+/-): 0.3324 % / 0.2819 %
||T1||/||T2|| : 12.7190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.695244 |
| 7 7 | 1 1 | 89 | | 0.695244 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2128 %
Double Excitation Contribution (+/-): 0.1723 % / 0.6150 %
||T1||/||T2|| : 11.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.701799 |
| 7 7 | 1 1 | 89 | | -0.701799 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.042205 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.022399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017745
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.787451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787420 21.426775
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.200185238103558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3864 %
Double Excitation Contribution (+/-): 0.3319 % / 0.2817 %
||T1||/||T2|| : 12.7266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.695248 |
| 7 7 | 1 1 | 89 | | 0.695248 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015667
*******************************************************************************
--------------------------
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= 1.282326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4755892062 12.9414406151
2 1.0327560618 28.1027219915
3 1.1611556460 31.5966524106
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.512015552605106
@@ 2 2 -195.954848697018548
@@ 2 3 -195.826449112779557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8807 %
Double Excitation Contribution : 4.1193 %
||T1||/||T2|| : 4.8245
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 | | 0.976686 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055754 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.107954 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.086633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0586 %
Double Excitation Contribution : 99.9414 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.021974 |
| 1 2 | 2 1 | 23 | | 0.006598 |
| 2 1 | 1 3 | 15 | | 0.006557 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.200018 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.530858 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.786964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.004840
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0709 %
Double Excitation Contribution : 96.9291 %
||T1||/||T2|| : 0.1780
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 | | -0.069081 |
| 2 1 | 1 3 | 15 | | 0.042655 |
| 5 6 | 2 1 | 53 | | -0.153277 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.285832 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.630849 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.404426 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.348535 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.339648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.035048
Printed all double excitations greater than 0.196905
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.161156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475222 12.931437
2 1.040638 28.317197
3 1.167927 31.780914
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475240 12.931939
2 1.040218 28.305771
3 1.167569 31.771163
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475239 12.931904
2 1.040240 28.306374
3 1.167588 31.771679
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.820017011458589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9296 %
Double Excitation Contribution : 4.0704 %
||T1||/||T2|| : 4.8546
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 | | 0.976939 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055465 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.107066 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.085726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0589 %
Double Excitation Contribution : 99.9411 %
||T1||/||T2|| : 0.0243
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 | | 0.021964 |
| 1 2 | 2 1 | 23 | | 0.006706 |
| 2 1 | 1 3 | 15 | | 0.006844 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.204319 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.526933 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.788065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.004852
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3903 %
Double Excitation Contribution : 96.6097 %
||T1||/||T2|| : 0.1873
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 | | -0.071275 |
| 2 1 | 1 3 | 15 | | 0.044727 |
| 5 6 | 2 1 | 53 | | -0.161706 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.281542 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.635817 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.407587 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.345999 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.329676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.036825
Printed all double excitations greater than 0.196581
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= 1.040240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474893 12.922506
2 1.047871 28.514029
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= 1.047871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474912 12.923018
2 1.047441 28.502309
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= 1.047441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474911 12.922980
2 1.047465 28.502968
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.940139944105312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9759 %
Double Excitation Contribution : 4.0241 %
||T1||/||T2|| : 4.8837
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 | | 0.977178 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055183 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.106223 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.084874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0592 %
Double Excitation Contribution : 99.9408 %
||T1||/||T2|| : 0.0243
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 | | 0.021947 |
| 1 2 | 2 1 | 23 | | 0.006815 |
| 2 1 | 1 3 | 15 | | 0.007139 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.208537 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.523064 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.789132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.004866
Printed all double excitations greater than 0.199941
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473738 12.891080
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473736 12.891009
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.513868869390109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1466 %
Double Excitation Contribution : 3.8534 %
||T1||/||T2|| : 4.9951
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 | | 0.978063 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.054102 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.103091 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039260
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.237643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4575614474 12.4508803445
2 1.0037114664 27.3123783472
3 1.0452883857 28.4437438734
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.530043311383196
@@ 2 2 -195.983893292403280
@@ 2 3 -195.942316373074675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7462 %
Double Excitation Contribution (+/-): 0.3395 % / 0.9144 %
||T1||/||T2|| : 8.8744
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 | | 0.988823 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.049516 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.036447 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.043902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0437 %
Double Excitation Contribution (+/-): 71.3946 % / 28.5617 %
||T1||/||T2|| : 0.0209
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 | | 0.013157 |
| 2 1 | 1 3 | 15 | | 0.011312 |
| 5 6 | 1 1 | 52 | | -0.004597 |
| 5 6 | 2 1 | 53 | | -0.009608 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.379117 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.825654 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.203388 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.275463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.004183
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3029 %
Double Excitation Contribution (+/-): 27.9048 % / 70.7922 %
||T1||/||T2|| : 0.1149
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 | | -0.099744 |
| 5 6 | 2 1 | 53 | | -0.048947 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.599102 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.515030 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.278507 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.467493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.022829
Printed all double excitations greater than 0.198693
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.045288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456976 12.434956
2 1.014499 27.605922
3 1.056025 28.735901
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.056025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457006 12.435753
2 1.013933 27.590515
3 1.055459 28.720500
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457003 12.435675
2 1.013963 27.591330
3 1.055489 28.721304
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.932116230195959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7700 %
Double Excitation Contribution (+/-): 0.3325 % / 0.8975 %
||T1||/||T2|| : 8.9611
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 | | 0.988950 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.048858 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.035789 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.043246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0490 %
Double Excitation Contribution (+/-): 69.7892 % / 30.1618 %
||T1||/||T2|| : 0.0222
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 | | 0.014893 |
| 2 1 | 1 3 | 15 | | 0.011821 |
| 5 6 | 2 1 | 53 | | -0.009283 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.390481 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.816034 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.207729 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.283393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.004429
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3751 %
Double Excitation Contribution (+/-): 29.4654 % / 69.1595 %
||T1||/||T2|| : 0.1181
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 | | -0.101837 |
| 5 6 | 2 1 | 53 | | -0.051742 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.594549 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.529070 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.272017 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.462102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.023453
Printed all double excitations greater than 0.198620
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= 1.013963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456890 12.432603
2 1.016129 27.650267
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= 1.016129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456900 12.432891
2 1.016017 27.647231
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= 1.016017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456900 12.432876
2 1.016023 27.647387
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.971581940354156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7749 %
Double Excitation Contribution (+/-): 0.3311 % / 0.8940 %
||T1||/||T2|| : 8.9791
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 | | 0.988977 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.048727 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.035660 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.043116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0501 %
Double Excitation Contribution (+/-): 69.4572 % / 30.4927 %
||T1||/||T2|| : 0.0224
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 | | 0.015267 |
| 2 1 | 1 3 | 15 | | 0.011913 |
| 5 6 | 2 1 | 53 | | -0.009154 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.392835 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.814033 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.208642 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.284950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.004478
Printed all double excitations greater than 0.199950
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455675 12.399544
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455671 12.399431
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.531934050677791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8280 %
Double Excitation Contribution (+/-): 0.3159 % / 0.8561 %
||T1||/||T2|| : 9.1828
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 | | 0.989263 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.047239 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034216 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021652
*******************************************************************************
--------------------------
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= 1.282326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4755892062 12.9414406151
2 1.0327560618 28.1027219915
3 1.1611556460 31.5966524106
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.512015552605078
@@ 3 2 -195.954848697018548
@@ 3 3 -195.826449112779528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8807 %
Double Excitation Contribution : 4.1193 %
||T1||/||T2|| : 4.8245
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 | | 0.976686 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055754 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.086633 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.107954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0586 %
Double Excitation Contribution : 99.9414 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.021974 |
| 1 3 | 2 1 | 26 | | 0.006598 |
| 3 1 | 1 3 | 15 | | 0.006557 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.530858 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.200018 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.786964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.004840
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0709 %
Double Excitation Contribution : 96.9291 %
||T1||/||T2|| : 0.1780
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 | | -0.069081 |
| 3 1 | 1 3 | 15 | | 0.042655 |
| 5 7 | 2 1 | 56 | | -0.153277 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.285832 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.404426 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.630849 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.348535 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.339648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.035048
Printed all double excitations greater than 0.196905
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.161156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475222 12.931437
2 1.040638 28.317197
3 1.167927 31.780914
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475240 12.931939
2 1.040218 28.305771
3 1.167569 31.771163
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475239 12.931904
2 1.040240 28.306374
3 1.167588 31.771679
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.820017011458589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9296 %
Double Excitation Contribution : 4.0704 %
||T1||/||T2|| : 4.8546
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 | | 0.976939 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055465 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.085726 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.107066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0589 %
Double Excitation Contribution : 99.9411 %
||T1||/||T2|| : 0.0243
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 | | 0.021964 |
| 1 3 | 2 1 | 26 | | 0.006706 |
| 3 1 | 1 3 | 15 | | 0.006844 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.526933 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.204319 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.788065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.004852
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3903 %
Double Excitation Contribution : 96.6097 %
||T1||/||T2|| : 0.1873
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 | | -0.071275 |
| 3 1 | 1 3 | 15 | | 0.044727 |
| 5 7 | 2 1 | 56 | | -0.161706 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.281542 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.407587 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.635817 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.345999 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.329676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.036825
Printed all double excitations greater than 0.196581
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= 1.040240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474893 12.922506
2 1.047871 28.514029
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= 1.047871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474912 12.923018
2 1.047441 28.502309
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= 1.047441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474911 12.922980
2 1.047465 28.502968
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.940139944105283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9759 %
Double Excitation Contribution : 4.0241 %
||T1||/||T2|| : 4.8837
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 | | 0.977178 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055183 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.084874 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.106223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0592 %
Double Excitation Contribution : 99.9408 %
||T1||/||T2|| : 0.0243
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 | | 0.021947 |
| 1 3 | 2 1 | 26 | | 0.006815 |
| 3 1 | 1 3 | 15 | | 0.007139 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.523064 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.208537 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.789132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.004866
Printed all double excitations greater than 0.199941
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473738 12.891080
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473736 12.891009
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.513868869390109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1466 %
Double Excitation Contribution : 3.8534 %
||T1||/||T2|| : 4.9951
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 | | 0.978063 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.054102 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081742 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.103091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039260
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.237643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4575614474 12.4508803445
2 1.0037114664 27.3123783472
3 1.0452883857 28.4437438734
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.530043311383196
@@ 3 2 -195.983893292403280
@@ 3 3 -195.942316373074675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7462 %
Double Excitation Contribution (+/-): 0.3395 % / 0.9144 %
||T1||/||T2|| : 8.8744
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 | | 0.988823 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.043902 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.049516 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0437 %
Double Excitation Contribution (+/-): 71.3946 % / 28.5617 %
||T1||/||T2|| : 0.0209
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 | | 0.013157 |
| 3 1 | 1 3 | 15 | | 0.011312 |
| 5 7 | 1 1 | 55 | | -0.004597 |
| 5 7 | 2 1 | 56 | | -0.009608 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.203388 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.379117 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.825654 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.275463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.004183
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3029 %
Double Excitation Contribution (+/-): 27.9048 % / 70.7922 %
||T1||/||T2|| : 0.1149
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 | | -0.099744 |
| 5 7 | 2 1 | 56 | | -0.048947 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.278507 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.599102 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.515030 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.467493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.022829
Printed all double excitations greater than 0.198693
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.045288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456976 12.434956
2 1.014499 27.605922
3 1.056025 28.735901
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.056025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457006 12.435753
2 1.013933 27.590515
3 1.055459 28.720500
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457003 12.435675
2 1.013963 27.591330
3 1.055489 28.721304
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.932116230195959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7700 %
Double Excitation Contribution (+/-): 0.3325 % / 0.8975 %
||T1||/||T2|| : 8.9611
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 | | 0.988950 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.043246 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.048858 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.035789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0490 %
Double Excitation Contribution (+/-): 69.7892 % / 30.1618 %
||T1||/||T2|| : 0.0222
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 | | 0.014893 |
| 3 1 | 1 3 | 15 | | 0.011821 |
| 5 7 | 2 1 | 56 | | -0.009283 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.207729 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.390481 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.816034 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.283393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.004429
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3751 %
Double Excitation Contribution (+/-): 29.4654 % / 69.1595 %
||T1||/||T2|| : 0.1181
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 | | -0.101837 |
| 5 7 | 2 1 | 56 | | -0.051742 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.272017 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.594549 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.529070 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.462102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.023453
Printed all double excitations greater than 0.198620
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= 1.013963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456890 12.432603
2 1.016129 27.650267
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= 1.016129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456900 12.432891
2 1.016017 27.647231
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= 1.016017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456900 12.432876
2 1.016023 27.647387
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.971581940354127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7749 %
Double Excitation Contribution (+/-): 0.3311 % / 0.8940 %
||T1||/||T2|| : 8.9791
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 | | 0.988977 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.043116 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.048727 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.035660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0501 %
Double Excitation Contribution (+/-): 69.4572 % / 30.4927 %
||T1||/||T2|| : 0.0224
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 | | 0.015267 |
| 3 1 | 1 3 | 15 | | 0.011913 |
| 5 7 | 2 1 | 56 | | -0.009154 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.208642 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.392835 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.814033 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.284950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.004478
Printed all double excitations greater than 0.199950
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455675 12.399544
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455671 12.399431
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.531934050677791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8280 %
Double Excitation Contribution (+/-): 0.3159 % / 0.8561 %
||T1||/||T2|| : 9.1828
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 | | 0.989263 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041642 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.047239 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021652
*******************************************************************************
--------------------------
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= 1.239453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8448077878 22.9883892973
2 0.8495695421 23.1179632221
3 1.0284742350 27.9862075598
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.142796970971460
@@ 4 2 -196.138035216708431
@@ 4 3 -195.959130523726031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0645 %
Double Excitation Contribution : 2.9355 %
||T1||/||T2|| : 5.7503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.695006 |
| 7 6 | 1 1 | 30 | | 0.695006 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049728 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049728 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049728 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5974 %
Double Excitation Contribution : 3.4026 %
||T1||/||T2|| : 5.3281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693748 |
| 7 6 | 1 1 | 30 | | 0.693748 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049991 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059702 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.049991 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059702 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.040564 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.040564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1923 %
Double Excitation Contribution : 99.8077 %
||T1||/||T2|| : 0.0439
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 | | 0.016450 |
| 3 2 | 1 1 | 10 | | 0.016450 |
| 6 7 | 1 1 | 37 | | 0.026163 |
| 7 6 | 1 1 | 30 | | 0.026163 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.760312 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.425280 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.425280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.008770
Printed all double excitations greater than 0.199808
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= 1.028474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844647 22.984017
2 0.849467 23.115160
3 1.039641 28.290065
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= 1.039641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844657 22.984290
2 0.849474 23.115357
3 1.039087 28.274987
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= 1.039087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844657 22.984276
2 0.849473 23.115347
3 1.039114 28.275738
Converged root to diff. -0.000028 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.948490459884482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1051 %
Double Excitation Contribution : 2.8949 %
||T1||/||T2|| : 5.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.695152 |
| 7 6 | 1 1 | 30 | | 0.695152 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049389 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049389 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049389 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6528 %
Double Excitation Contribution : 3.3472 %
||T1||/||T2|| : 5.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693949 |
| 7 6 | 1 1 | 30 | | 0.693949 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049728 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059350 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.049728 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059350 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.039183 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.039183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1775 %
Double Excitation Contribution : 99.8225 %
||T1||/||T2|| : 0.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.016925 |
| 3 2 | 1 1 | 10 | | 0.016925 |
| 6 7 | 1 1 | 37 | | 0.024395 |
| 7 6 | 1 1 | 30 | | 0.024395 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.759317 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.425719 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.425719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.008427
Printed all double excitations greater than 0.199822
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= 0.849473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844528 22.980788
2 0.849390 23.113076
Converged root to diff. 0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.138214814423094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1348 %
Double Excitation Contribution : 2.8652 %
||T1||/||T2|| : 5.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.695258 |
| 7 6 | 1 1 | 30 | | 0.695258 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049123 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049123 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049123 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6933 %
Double Excitation Contribution : 3.3067 %
||T1||/||T2|| : 5.4076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.694095 |
| 7 6 | 1 1 | 30 | | 0.694095 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049519 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059086 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.049519 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059086 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.038173 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.038173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036368
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844524 22.980680
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.143080279350386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1348 %
Double Excitation Contribution : 2.8652 %
||T1||/||T2|| : 5.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.695258 |
| 7 6 | 1 1 | 30 | | 0.695258 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049123 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049123 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049123 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033854
*******************************************************************************
--------------------------
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= 1.199552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8213902454 22.3511655539
2 0.8446564470 22.9842711042
3 0.9826941411 26.7404678347
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.166214513369539
@@ 4 2 -196.142948311788643
@@ 4 3 -196.004910617657458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1948 %
Double Excitation Contribution (+/-): 0.1744 % / 0.6308 %
||T1||/||T2|| : 11.0992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701736 |
| 7 6 | 1 1 | 30 | | 0.701736 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018469 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024304 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018469 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0302 %
Double Excitation Contribution (+/-): 0.1804 % / 0.7894 %
||T1||/||T2|| : 10.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702092 |
| 7 6 | 1 1 | 30 | | -0.702092 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029472 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029472 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.022960 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.022960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5294 %
Double Excitation Contribution (+/-): 0.2042 % / 99.2665 %
||T1||/||T2|| : 0.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.050892 |
| 7 6 | 1 1 | 30 | | -0.050892 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.772210 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.420411 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.420411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.014551
Printed all double excitations greater than 0.199470
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.982694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821206 22.346160
2 0.844542 22.981158
3 0.994577 27.063818
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.994577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821225 22.346659
2 0.844559 22.981610
3 0.993968 27.047244
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.993968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821224 22.346633
2 0.844558 22.981587
3 0.993999 27.048096
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.993605476014380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2057 %
Double Excitation Contribution (+/-): 0.1731 % / 0.6211 %
||T1||/||T2|| : 11.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701774 |
| 7 6 | 1 1 | 30 | | 0.701774 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018321 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024111 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018321 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.1789 % / 0.7730 %
||T1||/||T2|| : 10.2005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702154 |
| 7 6 | 1 1 | 30 | | -0.702154 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029259 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029259 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.021954 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.021954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4392 %
Double Excitation Contribution (+/-): 0.2105 % / 99.3503 %
||T1||/||T2|| : 0.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.046216 |
| 7 6 | 1 1 | 30 | | -0.046216 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.771789 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.420950 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.420950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.013255
Printed all double excitations greater than 0.199560
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= 0.844558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821102 22.343327
2 0.844471 22.979238
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.143133259778040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2118 %
Double Excitation Contribution (+/-): 0.1724 % / 0.6158 %
||T1||/||T2|| : 11.2193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701796 |
| 7 6 | 1 1 | 30 | | 0.701796 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018240 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024000 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018240 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0577 %
Double Excitation Contribution (+/-): 0.1781 % / 0.7642 %
||T1||/||T2|| : 10.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702189 |
| 7 6 | 1 1 | 30 | | -0.702189 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029148 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029148 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.021401 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.021401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019414
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821069 22.342426
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.166535700934844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2118 %
Double Excitation Contribution (+/-): 0.1724 % / 0.6158 %
||T1||/||T2|| : 11.2193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701796 |
| 7 6 | 1 1 | 30 | | 0.701796 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018240 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024000 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018240 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017756
*******************************************************************************
--------------------------
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= 1.265205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5040965236 13.7171641829
2 0.5379256092 14.6377004284
3 1.0922287300 29.7210556183
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.483508235159917
@@ 5 2 -196.449679149567260
@@ 5 3 -195.895376028727867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7833 %
Double Excitation Contribution : 3.2167 %
||T1||/||T2|| : 5.4852
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 | | 0.694956 |
| 3 7 | 1 1 | 90 | | -0.694956 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.041364 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.073371 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.041364 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.073371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4795 %
Double Excitation Contribution : 3.5205 %
||T1||/||T2|| : 5.2350
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 | | 0.693555 |
| 3 7 | 1 1 | 90 | | 0.693555 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.052105 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.073065 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.052105 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.073065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9088 %
Double Excitation Contribution : 99.0912 %
||T1||/||T2|| : 0.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | 0.072624 |
| 5 1 | 1 3 | 29 | | -0.059630 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.649851 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.225274 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.649851 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.225274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.019066
Printed all double excitations greater than 0.199089
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.092229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503749 13.707703
2 0.537507 14.626320
3 1.103619 30.031002
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.103619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503769 13.708251
2 0.537532 14.626984
3 1.102912 30.011753
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.102912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503767 13.708210
2 0.537530 14.626934
3 1.102956 30.012954
Converged root to diff. -0.000044 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.884648976041433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8168 %
Double Excitation Contribution : 3.1832 %
||T1||/||T2|| : 5.5149
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 | | 0.695076 |
| 3 7 | 1 1 | 90 | | -0.695076 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040880 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.072809 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040880 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.072809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5207 %
Double Excitation Contribution : 3.4793 %
||T1||/||T2|| : 5.2670
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 | | 0.693703 |
| 3 7 | 1 1 | 90 | | 0.693703 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.051496 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.072451 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.051496 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.072451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9917 %
Double Excitation Contribution : 99.0083 %
||T1||/||T2|| : 0.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | 0.075186 |
| 5 1 | 1 3 | 29 | | -0.063225 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.649211 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.225076 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.649211 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.225076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.019917
Printed all double excitations greater than 0.199006
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= 0.537530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502923 13.685236
2 0.536534 14.599844
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= 0.536534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502922 13.685197
2 0.536533 14.599798
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.451072022986011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9086 %
Double Excitation Contribution : 3.0914 %
||T1||/||T2|| : 5.5989
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 | | 0.695406 |
| 3 7 | 1 1 | 90 | | -0.695406 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039594 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.071282 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039594 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.071282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6329 %
Double Excitation Contribution : 3.3671 %
||T1||/||T2|| : 5.3572
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 | | 0.694105 |
| 3 7 | 1 1 | 90 | | 0.694105 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.049895 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.070778 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.049895 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.070778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036699
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502885 13.684205
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.484719445010853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9130 %
Double Excitation Contribution : 3.0870 %
||T1||/||T2|| : 5.6030
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 | | 0.695422 |
| 3 7 | 1 1 | 90 | | -0.695422 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039538 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.071214 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039538 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.071214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035140
*******************************************************************************
--------------------------
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= 1.218275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4624946396 12.5851193337
2 0.4897065552 13.3255932234
3 1.0821577866 29.4470113065
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.525110119150440
@@ 5 2 -196.497898203580178
@@ 5 3 -195.905446972188571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1847 %
Double Excitation Contribution (+/-): 0.2432 % / 0.5721 %
||T1||/||T2|| : 11.0299
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 | | 0.700735 |
| 3 7 | 1 1 | 90 | | 0.700735 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.021267 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020656 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026718 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020656 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026718 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.021267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0948 %
Double Excitation Contribution (+/-): 0.2074 % / 0.6978 %
||T1||/||T2|| : 10.4627
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 | | 0.702775 |
| 3 7 | 1 1 | 90 | | -0.702775 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.027192 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.027025 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.027192 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.027025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0261 %
Double Excitation Contribution (+/-): 0.0791 % / 96.8948 %
||T1||/||T2|| : 0.1767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | -0.128532 |
| 1 5 | 2 2 | 71 | | -0.039904 |
| 5 1 | 1 3 | 29 | | -0.109062 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.680976 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.680976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.034791
Printed all double excitations greater than 0.196951
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.082158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462170 12.576281
2 0.489406 13.317402
3 1.090723 29.680074
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.090723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462198 12.577041
2 0.489433 13.318151
3 1.090208 29.666080
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.090208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462196 12.576996
2 0.489431 13.318106
3 1.090239 29.666905
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.897366036823371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1921 %
Double Excitation Contribution (+/-): 0.2407 % / 0.5672 %
||T1||/||T2|| : 11.0805
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 | | 0.700760 |
| 3 7 | 1 1 | 90 | | 0.700760 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.021069 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020478 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026532 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020478 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026532 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.021069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.2056 % / 0.6916 %
||T1||/||T2|| : 10.5102
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 | | 0.702803 |
| 3 7 | 1 1 | 90 | | -0.702803 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.026975 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026834 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.026975 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2036 %
Double Excitation Contribution (+/-): 0.0806 % / 96.7158 %
||T1||/||T2|| : 0.1819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | -0.131235 |
| 1 5 | 2 2 | 71 | | -0.041635 |
| 5 1 | 1 3 | 29 | | -0.113222 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.680103 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.680103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.035797
Printed all double excitations greater than 0.196770
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= 0.489431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461115 12.547578
2 0.488433 13.290945
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= 0.488433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461113 12.547518
2 0.488431 13.290886
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.499173684299706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2175 %
Double Excitation Contribution (+/-): 0.2325 % / 0.5500 %
||T1||/||T2|| : 11.2606
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 | | 0.700848 |
| 3 7 | 1 1 | 90 | | 0.700848 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.020379 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019852 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025871 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019852 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025871 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.020379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1309 %
Double Excitation Contribution (+/-): 0.1993 % / 0.6698 %
||T1||/||T2|| : 10.6798
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 | | 0.702903 |
| 3 7 | 1 1 | 90 | | -0.702903 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.026217 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026144 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.026217 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018645
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461078 12.546569
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.526526823905840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2185 %
Double Excitation Contribution (+/-): 0.2322 % / 0.5493 %
||T1||/||T2|| : 11.2673
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 | | 0.700851 |
| 3 7 | 1 1 | 90 | | 0.700851 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.020358 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019831 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025847 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019831 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025847 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.020358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017681
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.277377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5094635589 13.8632086431
2 0.6180434934 16.8178189580
3 1.0297597008 28.0211868628
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.478141199836728
@@ 6 2 -196.369561265346931
@@ 6 3 -195.957845057956746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8387 %
Double Excitation Contribution : 3.1613 %
||T1||/||T2|| : 5.5347
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 | | 0.959822 |
| 1 6 | 2 1 | 54 | | 0.209099 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037857 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.083961 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.062208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9158 %
Double Excitation Contribution : 4.0842 %
||T1||/||T2|| : 4.8461
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 | | -0.206990 |
| 1 6 | 2 1 | 54 | | 0.955118 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.042461 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.049411 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.099633 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.076721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0633 %
Double Excitation Contribution : 99.9367 %
||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 5 | 1 2 | 46 | | -0.019141 |
| 5 2 | 1 1 | 22 | | -0.013871 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.571217 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.777427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.005034
Printed all double excitations greater than 0.199937
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.029760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508997 13.850510
2 0.617608 16.805958
3 1.048154 28.521714
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.048154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509027 13.851319
2 0.617635 16.806698
3 1.046907 28.487799
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509024 13.851250
2 0.617632 16.806624
3 1.046988 28.489984
Converged root to diff. -0.000080 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.940617079765559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8826 %
Double Excitation Contribution : 3.1174 %
||T1||/||T2|| : 5.5747
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 | | 0.959927 |
| 1 6 | 2 1 | 54 | | 0.209660 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037569 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.082960 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0081 %
Double Excitation Contribution : 3.9919 %
||T1||/||T2|| : 4.9041
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 | | -0.207671 |
| 1 6 | 2 1 | 54 | | 0.955453 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.040595 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.047647 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.098433 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.075534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0810 %
Double Excitation Contribution : 99.9190 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | -0.021072 |
| 5 2 | 1 1 | 22 | | -0.016571 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.588312 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.764860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.005693
Printed all double excitations greater than 0.199919
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= 0.617632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508412 13.834585
2 0.617045 16.790636
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= 0.617045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508411 13.834561
2 0.617044 16.790610
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.370561183298463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9486 %
Double Excitation Contribution : 3.0514 %
||T1||/||T2|| : 5.6366
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 | | 0.960089 |
| 1 6 | 2 1 | 54 | | 0.210489 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037114 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.081473 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.059862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1391 %
Double Excitation Contribution : 3.8609 %
||T1||/||T2|| : 4.9901
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 | | -0.208661 |
| 1 6 | 2 1 | 54 | | 0.955925 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.045246 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.096654 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.073795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039298
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508286 13.831152
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508285 13.831148
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.479319422731493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9627 %
Double Excitation Contribution : 3.0373 %
||T1||/||T2|| : 5.6502
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 | | 0.960151 |
| 1 6 | 2 1 | 54 | | 0.210542 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037014 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.081155 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.059568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034855
*******************************************************************************
--------------------------
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= 1.256344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4876578378 13.2698447881
2 0.6095526528 16.5867714321
3 1.0120439229 27.5391160243
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.499946920943785
@@ 6 2 -196.378052105948058
@@ 6 3 -195.975560835836433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0655 %
Double Excitation Contribution (+/-): 0.2450 % / 0.6895 %
||T1||/||T2|| : 10.2962
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 | | 0.983471 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.038415 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024773 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.032288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8101 %
Double Excitation Contribution (+/-): 0.2981 % / 0.8918 %
||T1||/||T2|| : 9.1126
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 | | 0.983074 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.022383 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.044724 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030976 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2710 %
Double Excitation Contribution (+/-): 5.1861 % / 94.5429 %
||T1||/||T2|| : 0.0521
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 | | -0.018116 |
| 1 6 | 2 1 | 54 | | 0.041987 |
| 2 5 | 1 2 | 46 | | -0.017905 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.411425 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.305232 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.222583 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.795469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.010411
Printed all double excitations greater than 0.199729
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487182 13.256899
2 0.609058 16.573300
3 1.029277 28.008065
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.029277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487211 13.257698
2 0.609087 16.574107
3 1.028161 27.977685
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487208 13.257610
2 0.609083 16.573996
3 1.028234 27.979663
Converged root to diff. -0.000073 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.959371014185166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0788 %
Double Excitation Contribution (+/-): 0.2415 % / 0.6797 %
||T1||/||T2|| : 10.3711
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 | | 0.983497 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037944 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024338 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8385 %
Double Excitation Contribution (+/-): 0.2901 % / 0.8714 %
||T1||/||T2|| : 9.2248
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 | | 0.983160 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.044133 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030427 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2472 %
Double Excitation Contribution (+/-): 6.2912 % / 93.4617 %
||T1||/||T2|| : 0.0498
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 | | -0.016388 |
| 1 6 | 2 1 | 54 | | 0.038204 |
| 2 5 | 1 2 | 46 | | -0.020369 |
| 5 2 | 1 1 | 22 | | 0.012022 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.388344 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.323244 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.245283 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.792302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.009943
Printed all double excitations greater than 0.199753
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= 0.609083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486582 13.240582
2 0.608419 16.555922
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= 0.608419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486581 13.240542
2 0.608417 16.555871
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.379187672868113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0986 %
Double Excitation Contribution (+/-): 0.2363 % / 0.6651 %
||T1||/||T2|| : 10.4850
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 | | 0.983538 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037256 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023722 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8782 %
Double Excitation Contribution (+/-): 0.2791 % / 0.8426 %
||T1||/||T2|| : 9.3886
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 | | 0.983279 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.043270 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029624 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.038312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021183
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486434 13.236536
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486433 13.236528
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 -196.501171303816136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.2351 % / 0.6615 %
||T1||/||T2|| : 10.5137
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 | | 0.983559 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037086 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023573 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.277377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5094635589 13.8632086431
2 0.6180434934 16.8178189580
3 1.0297597008 28.0211868627
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.478141199836813
@@ 7 2 -196.369561265346817
@@ 7 3 -195.957845057959247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8387 %
Double Excitation Contribution : 3.1613 %
||T1||/||T2|| : 5.5347
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 | | 0.959822 |
| 1 7 | 2 1 | 57 | | 0.209099 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037857 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.062208 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.083961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9158 %
Double Excitation Contribution : 4.0842 %
||T1||/||T2|| : 4.8461
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 | | -0.206990 |
| 1 7 | 2 1 | 57 | | 0.955118 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.042461 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.049411 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.076721 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.099633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0633 %
Double Excitation Contribution : 99.9367 %
||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 | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | -0.019141 |
| 5 3 | 1 1 | 25 | | -0.013871 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.571213 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.777431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.005034
Printed all double excitations greater than 0.199937
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.029760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508997 13.850510
2 0.617608 16.805958
3 1.048154 28.521714
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.048154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509027 13.851319
2 0.617635 16.806698
3 1.046907 28.487799
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509024 13.851250
2 0.617632 16.806624
3 1.046988 28.489984
Converged root to diff. -0.000080 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.940617079761182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8826 %
Double Excitation Contribution : 3.1174 %
||T1||/||T2|| : 5.5747
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 | | 0.959927 |
| 1 7 | 2 1 | 57 | | 0.209660 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037569 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061254 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.082960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0081 %
Double Excitation Contribution : 3.9919 %
||T1||/||T2|| : 4.9041
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 | | -0.207671 |
| 1 7 | 2 1 | 57 | | 0.955453 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.040595 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.047647 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.075534 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.098433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0810 %
Double Excitation Contribution : 99.9190 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | -0.021072 |
| 5 3 | 1 1 | 25 | | -0.016571 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.588312 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.764860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.005693
Printed all double excitations greater than 0.199919
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= 0.617632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508412 13.834585
2 0.617045 16.790636
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= 0.617045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508411 13.834561
2 0.617044 16.790610
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.370561183298463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9486 %
Double Excitation Contribution : 3.0514 %
||T1||/||T2|| : 5.6366
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 | | 0.960089 |
| 1 7 | 2 1 | 57 | | 0.210489 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037114 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.059862 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.081473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1391 %
Double Excitation Contribution : 3.8609 %
||T1||/||T2|| : 4.9901
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 | | -0.208661 |
| 1 7 | 2 1 | 57 | | 0.955925 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.045246 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.073795 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.096654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039298
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508286 13.831152
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508285 13.831148
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.479319422731493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9627 %
Double Excitation Contribution : 3.0373 %
||T1||/||T2|| : 5.6502
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 | | 0.960151 |
| 1 7 | 2 1 | 57 | | 0.210542 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037014 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.059568 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.081155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034855
*******************************************************************************
--------------------------
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= 1.256344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4876578378 13.2698447880
2 0.6095526528 16.5867714320
3 1.0120439230 27.5391160264
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.499946920946428
@@ 7 2 -196.378052105952861
@@ 7 3 -195.975560835760433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0655 %
Double Excitation Contribution (+/-): 0.2450 % / 0.6895 %
||T1||/||T2|| : 10.2962
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 | | 0.983471 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024773 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.032288 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.038415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8101 %
Double Excitation Contribution (+/-): 0.2981 % / 0.8918 %
||T1||/||T2|| : 9.1126
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 | | 0.983074 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.022383 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030976 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039722 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.044724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2710 %
Double Excitation Contribution (+/-): 5.1861 % / 94.5429 %
||T1||/||T2|| : 0.0521
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 | | 0.018116 |
| 1 7 | 2 1 | 57 | | -0.041987 |
| 3 5 | 1 2 | 46 | | 0.017905 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.222583 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.411434 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.305240 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.795461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.010411
Printed all double excitations greater than 0.199729
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487182 13.256899
2 0.609058 16.573300
3 1.029277 28.008065
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.029277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487211 13.257698
2 0.609087 16.574107
3 1.028161 27.977685
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487208 13.257610
2 0.609083 16.573996
3 1.028234 27.979663
Converged root to diff. -0.000073 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.959371014205772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0788 %
Double Excitation Contribution (+/-): 0.2415 % / 0.6797 %
||T1||/||T2|| : 10.3711
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 | | 0.983497 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024338 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031834 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8385 %
Double Excitation Contribution (+/-): 0.2901 % / 0.8714 %
||T1||/||T2|| : 9.2248
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 | | 0.983160 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030427 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039151 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.044133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2472 %
Double Excitation Contribution (+/-): 6.2912 % / 93.4617 %
||T1||/||T2|| : 0.0498
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 | | 0.016388 |
| 1 7 | 2 1 | 57 | | -0.038204 |
| 3 5 | 1 2 | 46 | | 0.020369 |
| 5 3 | 1 1 | 25 | | -0.012022 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.245283 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.388343 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.323243 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.792304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.009943
Printed all double excitations greater than 0.199753
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= 0.609083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486582 13.240582
2 0.608419 16.555922
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= 0.608419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486581 13.240542
2 0.608417 16.555871
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.379187672867943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0986 %
Double Excitation Contribution (+/-): 0.2363 % / 0.6651 %
||T1||/||T2|| : 10.4850
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 | | 0.983538 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023722 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031172 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8782 %
Double Excitation Contribution (+/-): 0.2791 % / 0.8426 %
||T1||/||T2|| : 9.3886
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 | | 0.983279 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029624 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.038312 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.043270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021183
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486434 13.236536
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486433 13.236528
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 -196.501171303816221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.2351 % / 0.6615 %
||T1||/||T2|| : 10.5137
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 | | 0.983559 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023573 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031011 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
*******************************************************************************
--------------------------
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= 1.303173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5041805709 13.7194512269
2 0.5092254322 13.8567288847
3 1.0485148481 28.5315403803
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.483424187836533
@@ 8 2 -196.478379326584559
@@ 8 3 -195.939089910714017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7749 %
Double Excitation Contribution : 3.2251 %
||T1||/||T2|| : 5.4778
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 | | 0.694925 |
| 3 6 | 1 1 | 30 | | 0.694925 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.053027 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.061970 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.053027 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.061970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9199 %
Double Excitation Contribution : 3.0801 %
||T1||/||T2|| : 5.6095
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 | | -0.695362 |
| 3 6 | 1 1 | 30 | | 0.695362 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049903 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.062115 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.049903 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.062115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0055 %
Double Excitation Contribution : 99.9945 %
||T1||/||T2|| : 0.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.004050 |
| 2 7 | 3 1 | 39 | | -0.002811 |
| 3 6 | 2 1 | 31 | | 0.004050 |
| 3 6 | 3 1 | 32 | | -0.002811 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.655152 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | 0.228555 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.655194 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | 0.228555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.048515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503669 13.705531
2 0.508698 13.842382
3 1.066770 29.028277
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.066770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503700 13.706381
2 0.508730 13.843254
3 1.065569 28.995597
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.065569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503698 13.706313
2 0.508728 13.843184
3 1.065648 28.997761
Converged root to diff. -0.000080 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.921956616877537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8239 %
Double Excitation Contribution : 3.1761 %
||T1||/||T2|| : 5.5213
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 | | 0.695101 |
| 3 6 | 1 1 | 30 | | 0.695101 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052266 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.061200 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.052266 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.061200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9670 %
Double Excitation Contribution : 3.0330 %
||T1||/||T2|| : 5.6542
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 | | -0.695531 |
| 3 6 | 1 1 | 30 | | 0.695531 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049153 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.061335 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.049153 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.061335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0055 %
Double Excitation Contribution : 99.9945 %
||T1||/||T2|| : 0.0074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.004117 |
| 2 7 | 3 1 | 39 | | -0.002811 |
| 3 6 | 2 1 | 31 | | 0.004116 |
| 3 6 | 3 1 | 32 | | -0.002811 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.654519 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | 0.228584 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.654571 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | 0.228588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
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= 0.508728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502889 13.684319
2 0.507892 13.820452
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= 0.507892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502888 13.684286
2 0.507891 13.820419
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.479713697882033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9125 %
Double Excitation Contribution : 3.0875 %
||T1||/||T2|| : 5.6025
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 | | 0.695420 |
| 3 6 | 1 1 | 30 | | 0.695420 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.050922 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059835 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.050922 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.059835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0519 %
Double Excitation Contribution : 2.9481 %
||T1||/||T2|| : 5.7376
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 | | -0.695836 |
| 3 6 | 1 1 | 30 | | 0.695836 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047835 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059944 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.047835 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.059944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034340
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502883 13.684147
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.484721589135518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9132 %
Double Excitation Contribution : 3.0868 %
||T1||/||T2|| : 5.6032
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 | | 0.695422 |
| 3 6 | 1 1 | 30 | | 0.695422 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.050911 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059822 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.050911 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.059822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035139
*******************************************************************************
--------------------------
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= 1.258237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4898013610 13.3281730207
2 0.5117529511 13.9255061727
3 0.9993765000 27.1944179122
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.497803397772259
@@ 8 2 -196.475851807680527
@@ 8 3 -195.988228258757431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0922 %
Double Excitation Contribution (+/-): 0.2080 % / 0.6998 %
||T1||/||T2|| : 10.4478
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 | | 0.702766 |
| 3 6 | 1 1 | 30 | | 0.702766 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.025588 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.028761 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025588 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0205 %
Double Excitation Contribution (+/-): 0.2240 % / 0.7554 %
||T1||/||T2|| : 10.0547
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 | | 0.702879 |
| 3 6 | 1 1 | 30 | | -0.702879 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027077 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028806 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027077 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0248 %
Double Excitation Contribution (+/-): 6.3383 % / 93.6369 %
||T1||/||T2|| : 0.0158
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 | | -0.004907 |
| 2 7 | 2 1 | 38 | | 0.007713 |
| 2 7 | 3 1 | 39 | | -0.005806 |
| 3 6 | 1 1 | 30 | | 0.004907 |
| 3 6 | 2 1 | 31 | | -0.007713 |
| 3 6 | 3 1 | 32 | | 0.005806 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.244426 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.635363 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.218907 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.635363 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.218907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.003150
Printed all double excitations greater than 0.199975
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= 0.999377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489242 13.312953
2 0.511224 13.911100
3 1.018367 27.711185
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.018367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489278 13.313922
2 0.511257 13.912017
3 1.017091 27.676441
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.017091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489274 13.313816
2 0.511253 13.911910
3 1.017177 27.678790
Converged root to diff. -0.000086 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.970427906314285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1065 %
Double Excitation Contribution (+/-): 0.2048 % / 0.6887 %
||T1||/||T2|| : 10.5321
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 | | 0.702816 |
| 3 6 | 1 1 | 30 | | 0.702816 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.025216 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.028390 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025216 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0363 %
Double Excitation Contribution (+/-): 0.2205 % / 0.7433 %
||T1||/||T2|| : 10.1374
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 | | 0.702934 |
| 3 6 | 1 1 | 30 | | -0.702934 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026689 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028424 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.026689 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0237 %
Double Excitation Contribution (+/-): 5.3635 % / 94.6128 %
||T1||/||T2|| : 0.0154
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 | | -0.003990 |
| 2 7 | 2 1 | 38 | | 0.007877 |
| 2 7 | 3 1 | 39 | | -0.005788 |
| 3 6 | 1 1 | 30 | | 0.003990 |
| 3 6 | 2 1 | 31 | | -0.007877 |
| 3 6 | 3 1 | 32 | | 0.005788 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.223362 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.637989 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.220194 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.637989 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.220194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.003079
Printed all double excitations greater than 0.199976
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= 0.511253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488462 13.291726
2 0.510487 13.891054
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= 0.510487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488460 13.291679
2 0.510485 13.891008
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.477119602748786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1300 %
Double Excitation Contribution (+/-): 0.1995 % / 0.6705 %
||T1||/||T2|| : 10.6745
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 | | 0.702900 |
| 3 6 | 1 1 | 30 | | 0.702900 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024616 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027789 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024616 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0621 %
Double Excitation Contribution (+/-): 0.2147 % / 0.7233 %
||T1||/||T2|| : 10.2770
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 | | 0.703026 |
| 3 6 | 1 1 | 30 | | -0.703026 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026059 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.027809 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.026059 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019370
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488434 13.290966
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.499170729927556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1309 %
Double Excitation Contribution (+/-): 0.1993 % / 0.6698 %
||T1||/||T2|| : 10.6797
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 | | 0.702903 |
| 3 6 | 1 1 | 30 | | 0.702903 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024596 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027769 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024596 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018646
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -196.4599159807
Total MP2 energy: -196.9745923887
Total CC2 energy: -196.9762847723
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8511047 | 23.15974 | 186795.888 | 98.32 |
| ^1Ag | 2 | 0.9828175 | 26.74382 | 215703.496 | 97.55 |
| ^1Ag | 3 | 1.3435274 | 36.55924 | 294870.172 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7867805 | 21.40939 | 172678.356 | 99.49 |
| ^3Ag | 2 | 0.8209949 | 22.34041 | 180187.554 | 99.39 |
| ^3Ag | 3 | 1.2498632 | 34.01051 | 274313.270 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4649467 | 12.65184 | 102044.008 | 96.92 |
| ^1B3u | 2 | 1.2838871 | 34.93635 | 281780.650 | 97.16 |
| ^1B3u | 3 | 1.3172316 | 35.84369 | 289098.912 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4467858 | 12.15766 | 98058.152 | 98.98 |
| ^3B3u | 2 | 1.2381271 | 33.69115 | 271737.484 | 99.17 |
| ^3B3u | 3 | 1.3076974 | 35.58426 | 287006.405 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4649467 | 12.65184 | 102044.008 | 96.92 |
| ^1B2u | 2 | 1.2838871 | 34.93635 | 281780.650 | 97.16 |
| ^1B2u | 3 | 1.3172316 | 35.84369 | 289098.912 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4467858 | 12.15766 | 98058.152 | 98.98 |
| ^3B2u | 2 | 1.2381271 | 33.69115 | 271737.484 | 99.17 |
| ^3B2u | 3 | 1.3076974 | 35.58426 | 287006.405 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8450923 | 22.99613 | 185476.320 | 98.04 |
| ^1B1g | 2 | 0.8511041 | 23.15972 | 186795.761 | 97.85 |
| ^1B1g | 3 | 1.5488024 | 42.14506 | 339922.825 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8209945 | 22.34040 | 180187.470 | 99.39 |
| ^3B1g | 2 | 0.8456007 | 23.00997 | 185587.903 | 99.31 |
| ^3B1g | 3 | 1.5363307 | 41.80569 | 337185.615 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5005904 | 13.62176 | 109866.882 | 97.71 |
| ^1B1u | 2 | 0.5338158 | 14.52587 | 117159.030 | 97.46 |
| ^1B1u | 3 | 1.2589673 | 34.25824 | 276311.380 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4580632 | 12.46453 | 100533.256 | 99.34 |
| ^3B1u | 2 | 0.4851283 | 13.20101 | 106473.343 | 99.27 |
| ^3B1u | 3 | 1.2144370 | 33.04651 | 266538.106 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5057021 | 13.76086 | 110988.791 | 97.70 |
| ^1B2g | 2 | 0.6134262 | 16.69218 | 134631.491 | 97.19 |
| ^1B2g | 3 | 1.3848276 | 37.68307 | 303934.517 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4833727 | 13.15324 | 106088.049 | 99.25 |
| ^3B2g | 2 | 0.6039973 | 16.43560 | 132562.087 | 99.10 |
| ^3B2g | 3 | 1.3717265 | 37.32658 | 301059.170 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5057022 | 13.76086 | 110988.798 | 97.70 |
| ^1B3g | 2 | 0.6134264 | 16.69218 | 134631.521 | 97.19 |
| ^1B3g | 3 | 1.3848275 | 37.68307 | 303934.498 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4833727 | 13.15324 | 106088.040 | 99.25 |
| ^3B3g | 2 | 0.6039975 | 16.43561 | 132562.120 | 99.10 |
| ^3B3g | 3 | 1.3717258 | 37.32656 | 301059.014 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5005906 | 13.62176 | 109866.931 | 97.71 |
| ^1Au | 2 | 0.5053220 | 13.75051 | 110905.351 | 97.77 |
| ^1Au | 3 | 1.8129336 | 49.33243 | 397892.922 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4851283 | 13.20101 | 106473.343 | 99.27 |
| ^3Au | 2 | 0.5074106 | 13.80734 | 111363.751 | 99.22 |
| ^3Au | 3 | 1.8129231 | 49.33215 | 397890.626 | 0.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.1251800739
2 ^1Ag -195.9934673181
3 ^1Ag -195.6327574014
1 ^3Ag -196.1895042821
2 ^3Ag -196.1552898583
3 ^3Ag -195.7264215368
1 ^1B3u -196.5113380564
2 ^1B3u -195.6923976527
3 ^1B3u -195.6590531980
1 ^3B3u -196.5294989541
2 ^3B3u -195.7381576833
3 ^3B3u -195.6685873611
1 ^1B2u -196.5113380564
2 ^1B2u -195.6923976527
3 ^1B2u -195.6590531980
1 ^3B2u -196.5294989541
2 ^3B2u -195.7381576833
3 ^3B2u -195.6685873611
1 ^1B1g -196.1311924674
2 ^1B1g -196.1251806549
3 ^1B1g -195.4274824050
1 ^3B1g -196.1552902441
2 ^3B1g -196.1306840608
3 ^3B1g -195.4399540525
1 ^1B1u -196.4756944217
2 ^1B1u -196.4424689480
3 ^1B1u -195.7173174809
1 ^3B1u -196.5182215501
2 ^3B1u -196.4911565214
3 ^3B1u -195.7618477932
1 ^1B2g -196.4705826252
2 ^1B2g -196.3628585601
3 ^1B2g -195.5914572067
1 ^3B2g -196.4929120507
2 ^3B2g -196.3722874581
3 ^3B2g -195.6045582504
1 ^1B3g -196.4705825945
2 ^1B3g -196.3628584203
3 ^1B3g -195.5914572939
1 ^3B3g -196.4929120924
2 ^3B3g -196.3722873052
3 ^3B3g -195.6045589629
1 ^1Au -196.4756941967
2 ^1Au -196.4709628090
3 ^1Au -195.1633512094
1 ^3Au -196.4911565214
2 ^3Au -196.4688741810
3 ^3Au -195.1633616714
Total SCF energy: -196.4599159807
Total RSTAR energy: -196.9762847723
Total CCSD energy: -196.9782394545
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8488050 | 23.09716 | 186291.167 | 97.98 |
| ^1Ag | 2 | 0.9897006 | 26.93112 | 217214.164 | 97.49 |
| ^1Ag | 3 | 1.2394521 | 33.72721 | 272028.286 | 0.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7849076 | 21.35842 | 172267.304 | 99.48 |
| ^3Ag | 2 | 0.8195284 | 22.30050 | 179865.687 | 99.35 |
| ^3Ag | 3 | 1.2483132 | 33.96833 | 273973.084 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4715727 | 12.83215 | 103498.243 | 96.97 |
| ^1B3u | 2 | 1.2682246 | 34.51015 | 278343.132 | 3.42 |
| ^1B3u | 3 | 1.2823262 | 34.89387 | 281438.069 | 92.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4528790 | 12.32346 | 99395.455 | 99.09 |
| ^3B3u | 2 | 1.2190450 | 33.17190 | 267549.448 | 0.63 |
| ^3B3u | 3 | 1.2376430 | 33.67798 | 271631.248 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4715727 | 12.83215 | 103498.243 | 96.97 |
| ^1B2u | 2 | 1.2682246 | 34.51015 | 278343.132 | 3.42 |
| ^1B2u | 3 | 1.2823262 | 34.89387 | 281438.069 | 92.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4528790 | 12.32346 | 99395.455 | 99.09 |
| ^3B2u | 2 | 1.2190450 | 33.17190 | 267549.448 | 0.63 |
| ^3B2u | 3 | 1.2376430 | 33.67798 | 271631.248 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8434206 | 22.95064 | 185109.425 | 97.66 |
| ^1B1g | 2 | 0.8488051 | 23.09716 | 186291.179 | 97.33 |
| ^1B1g | 3 | 1.2394526 | 33.72722 | 272028.395 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8195290 | 22.30052 | 179865.820 | 99.35 |
| ^3B1g | 2 | 0.8434356 | 22.95105 | 185112.722 | 99.24 |
| ^3B1g | 3 | 1.1995523 | 32.64148 | 263271.286 | 0.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5011497 | 13.63698 | 109989.647 | 97.43 |
| ^1B1u | 2 | 0.5351966 | 14.56344 | 117462.081 | 97.23 |
| ^1B1u | 3 | 1.2652051 | 34.42798 | 277680.417 | 90.88 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4582314 | 12.46911 | 100570.170 | 99.35 |
| ^3B1u | 2 | 0.4860699 | 13.22663 | 106680.006 | 99.28 |
| ^3B1u | 3 | 1.2182748 | 33.15094 | 267380.410 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5068997 | 13.79344 | 111251.613 | 97.47 |
| ^1B2g | 2 | 0.6157289 | 16.75484 | 135136.874 | 96.97 |
| ^1B2g | 3 | 1.2773772 | 34.75920 | 280351.880 | 1.69 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4846041 | 13.18675 | 106358.311 | 99.26 |
| ^3B2g | 2 | 0.6062801 | 16.49772 | 133063.109 | 99.13 |
| ^3B2g | 3 | 1.2563444 | 34.18687 | 275735.714 | 1.80 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5068997 | 13.79344 | 111251.613 | 97.47 |
| ^1B3g | 2 | 0.6157289 | 16.75484 | 135136.874 | 96.97 |
| ^1B3g | 3 | 1.2773772 | 34.75920 | 280351.880 | 1.69 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4846041 | 13.18675 | 106358.311 | 99.26 |
| ^3B3g | 2 | 0.6062801 | 16.49772 | 133063.109 | 99.13 |
| ^3B3g | 3 | 1.2563444 | 34.18687 | 275735.714 | 1.80 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5011496 | 13.63697 | 109989.624 | 97.43 |
| ^1Au | 2 | 0.5059851 | 13.76855 | 111050.892 | 97.55 |
| ^1Au | 3 | 1.3031729 | 35.46114 | 286013.378 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4860699 | 13.22663 | 106680.006 | 99.28 |
| ^3Au | 2 | 0.5083837 | 13.83383 | 111577.333 | 99.23 |
| ^3Au | 3 | 1.2582366 | 34.23836 | 276151.021 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.1294344360
2 ^1Ag -195.9885388923
3 ^1Ag -195.7387873757
1 ^3Ag -196.1933318587
2 ^3Ag -196.1587110775
3 ^3Ag -195.7299262242
1 ^1B3u -196.5066667553
2 ^1B3u -195.7100148171
3 ^1B3u -195.6959132459
1 ^3B3u -196.5253604356
2 ^3B3u -195.7591944600
3 ^3B3u -195.7405964113
1 ^1B2u -196.5066667553
2 ^1B2u -195.7100148171
3 ^1B2u -195.6959132459
1 ^3B2u -196.5253604356
2 ^3B2u -195.7591944600
3 ^3B2u -195.7405964113
1 ^1B1g -196.1348188478
2 ^1B1g -196.1294343803
3 ^1B1g -195.7387868789
1 ^3B1g -196.1587104727
2 ^3B1g -196.1348038237
3 ^3B1g -195.7786872023
1 ^1B1u -196.4770897454
2 ^1B1u -196.4430428280
3 ^1B1u -195.7130343718
1 ^3B1u -196.5200080382
2 ^3B1u -196.4921695778
3 ^3B1u -195.7599646557
1 ^1B2g -196.4713398026
2 ^1B2g -196.3625105449
3 ^1B2g -195.7008622874
1 ^3B2g -196.4936353267
2 ^3B2g -196.3719593152
3 ^3B2g -195.7218950888
1 ^1B3g -196.4713398026
2 ^1B3g -196.3625105450
3 ^1B3g -195.7008622874
1 ^3B3g -196.4936353269
2 ^3B3g -196.3719593154
3 ^3B3g -195.7218950894
1 ^1Au -196.4770898490
2 ^1Au -196.4722543564
3 ^1Au -195.6750666038
1 ^3Au -196.4921695778
2 ^3Au -196.4698557161
3 ^3Au -195.7200028125
Total SCF energy: -196.4599159807
Total RSTAR energy: -196.9782394545
Total CC3 energy: -196.9876047588
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8493890 | 23.11305 | 186419.339 | 97.58 |
| ^1Ag | 2 | 0.9879823 | 26.88437 | 216837.053 | 96.54 |
| ^1Ag | 3 | 1.0391142 | 28.27574 | 228059.212 | 0.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7874195 | 21.42678 | 172818.607 | 99.39 |
| ^3Ag | 2 | 0.8210859 | 22.34288 | 180207.526 | 99.21 |
| ^3Ag | 3 | 1.0712744 | 29.15086 | 235117.562 | 0.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4737359 | 12.89101 | 103973.009 | 96.15 |
| ^1B3u | 2 | 1.0474648 | 28.50297 | 229891.952 | 0.06 |
| ^1B3u | 3 | 1.1675877 | 31.77168 | 256255.888 | 3.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4556707 | 12.39943 | 100008.160 | 98.83 |
| ^3B3u | 2 | 1.0160228 | 27.64739 | 222991.231 | 0.05 |
| ^3B3u | 3 | 1.0554885 | 28.72130 | 231652.954 | 1.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4737359 | 12.89101 | 103973.009 | 96.15 |
| ^1B2u | 2 | 1.0474648 | 28.50297 | 229891.952 | 0.06 |
| ^1B2u | 3 | 1.1675877 | 31.77168 | 256255.888 | 3.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4556707 | 12.39943 | 100008.160 | 98.83 |
| ^3B2u | 2 | 1.0160228 | 27.64739 | 222991.231 | 0.05 |
| ^3B2u | 3 | 1.0554885 | 28.72130 | 231652.954 | 1.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8445245 | 22.98068 | 185351.697 | 97.13 |
| ^1B1g | 2 | 0.8493899 | 23.11308 | 186419.543 | 96.69 |
| ^1B1g | 3 | 1.0391143 | 28.27574 | 228059.226 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8210691 | 22.34243 | 180203.827 | 99.21 |
| ^3B1g | 2 | 0.8444715 | 22.97924 | 185340.069 | 99.06 |
| ^3B1g | 3 | 0.9939993 | 27.04810 | 218157.624 | 0.44 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5028853 | 13.68421 | 110370.568 | 96.91 |
| ^1B1u | 2 | 0.5365327 | 14.59980 | 117755.323 | 96.63 |
| ^1B1u | 3 | 1.1029558 | 30.01295 | 242070.812 | 0.99 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4610779 | 12.54657 | 101194.909 | 99.22 |
| ^3B1u | 2 | 0.4884311 | 13.29089 | 107198.229 | 99.13 |
| ^3B1u | 3 | 1.0902387 | 29.66690 | 239279.739 | 3.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5082853 | 13.83115 | 111555.736 | 96.96 |
| ^1B2g | 2 | 0.6170436 | 16.79061 | 135425.410 | 96.14 |
| ^1B2g | 3 | 1.0469877 | 28.48998 | 229787.233 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4864335 | 13.23653 | 106759.802 | 99.10 |
| ^3B2g | 2 | 0.6084171 | 16.55587 | 133532.114 | 98.88 |
| ^3B2g | 3 | 1.0282337 | 27.97966 | 225671.220 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5082853 | 13.83115 | 111555.736 | 96.96 |
| ^1B3g | 2 | 0.6170436 | 16.79061 | 135425.410 | 96.14 |
| ^1B3g | 3 | 1.0469877 | 28.48998 | 229787.233 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4864335 | 13.23653 | 106759.802 | 99.10 |
| ^3B3g | 2 | 0.6084171 | 16.55587 | 133532.114 | 98.88 |
| ^3B3g | 3 | 1.0282337 | 27.97966 | 225671.220 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5028832 | 13.68415 | 110370.097 | 96.91 |
| ^1Au | 2 | 0.5078911 | 13.82042 | 111469.202 | 97.05 |
| ^1Au | 3 | 1.0656481 | 28.99776 | 233882.731 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4884340 | 13.29097 | 107198.877 | 99.13 |
| ^3Au | 2 | 0.5104852 | 13.89101 | 112038.540 | 99.06 |
| ^3Au | 3 | 1.0171769 | 27.67879 | 223244.513 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.1382157427
2 ^1Ag -195.9996224422
3 ^1Ag -195.9484905197
1 ^3Ag -196.2001852381
2 ^3Ag -196.1665188481
3 ^3Ag -195.9163303142
1 ^1B3u -196.5138688694
2 ^1B3u -195.9401399441
3 ^1B3u -195.8200170115
1 ^3B3u -196.5319340507
2 ^3B3u -195.9715819404
3 ^3B3u -195.9321162302
1 ^1B2u -196.5138688694
2 ^1B2u -195.9401399441
3 ^1B2u -195.8200170115
1 ^3B2u -196.5319340507
2 ^3B2u -195.9715819404
3 ^3B2u -195.9321162302
1 ^1B1g -196.1430802794
2 ^1B1g -196.1382148144
3 ^1B1g -195.9484904599
1 ^3B1g -196.1665357009
2 ^3B1g -196.1431332598
3 ^3B1g -195.9936054760
1 ^1B1u -196.4847194450
2 ^1B1u -196.4510720230
3 ^1B1u -195.8846489760
1 ^3B1u -196.5265268239
2 ^3B1u -196.4991736843
3 ^3B1u -195.8973660368
1 ^1B2g -196.4793194227
2 ^1B2g -196.3705611833
3 ^1B2g -195.9406170798
1 ^3B2g -196.5011713038
2 ^3B2g -196.3791876729
3 ^3B2g -195.9593710142
1 ^1B3g -196.4793194227
2 ^1B3g -196.3705611833
3 ^1B3g -195.9406170798
1 ^3B3g -196.5011713038
2 ^3B3g -196.3791876729
3 ^3B3g -195.9593710142
1 ^1Au -196.4847215891
2 ^1Au -196.4797136979
3 ^1Au -195.9219566169
1 ^3Au -196.4991707299
2 ^3Au -196.4771196027
3 ^3Au -195.9704279063
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30134.044 5934.558
Date and time (Linux) : Wed Oct 9 11:44:52 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 22 minutes 15 seconds
Total wall time used in DALTON: 1 hour 38 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 11:44:52 2019
Host name : nazare073.cluster
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