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BSE-PES/Data/diatomics/F2/TZ/f2_f2-28.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 10:10:29 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.40000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.854771 0.000000 1.000000 0.000000
IC 20.854771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24233.26 MHz ( 0.808334 cm-1)
@ Nuclear repulsion energy : 28.928571428571 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.14 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
-26.385084 -1.755111 -0.795361
Huckel EHT eigenvalues for symmetry : 2
-0.791828
Huckel EHT eigenvalues for symmetry : 3
-0.791828
Huckel EHT eigenvalues for symmetry : 5
-26.384489 -1.469612 -0.580743
Huckel EHT eigenvalues for symmetry : 6
-0.668172
Huckel EHT eigenvalues for symmetry : 7
-0.668172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:10:29 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.637869007 1.75D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002176
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.735918438 3.67D-01 -9.80D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000994
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.740446948 7.57D-02 -4.53D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002268
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.740891668 2.50D-02 -4.45D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001659
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.740924073 5.83D-03 -3.24D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001861
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.740925739 5.57D-04 -1.67D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001812
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.740925757 5.49D-05 -1.83D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001815
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.740925758 4.36D-06 -2.09D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001815
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.740925758 4.89D-07 -1.76D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.740925757610 4.89D-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 -26.43466732 -1.73354071 -0.72468845 0.68222027 0.96764026
2.11328085 2.23599936 3.20766408 3.83022187 6.96693211
7.20305187 8.70996402 8.89432590 9.40455018 13.30384374
22.02091935
2 B3u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408
7.32409371 8.65293717 8.85945058
3 B2u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408
7.32409371 8.65293717 8.85945058
4 B1g 2.11328085 7.20305187 8.70996402
5 B1u -26.43446036 -1.51437268 0.04361717 0.76994040 1.20408238
2.30017433 3.19418585 3.42082343 5.00682033 7.37936910
7.97454668 8.83512318 9.09791366 10.97578065 14.41935171
22.26424630
6 B2g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953
7.60488379 8.99993154 9.29706239
7 B3g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953
7.60488379 8.99993154 9.29706239
8 Au 2.30017433 7.37936910 8.83512318
E(LUMO) : 0.04361717 au (symmetry 5)
- E(HOMO) : -0.67746039 au (symmetry 7)
------------------------------------------
gap : 0.72107755 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.164 0.032
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.740925757610
@ Nuclear repulsion: 28.928571428571
@ Electronic energy: -227.669497186181
@ Final gradient norm: 0.000000488774
Date and time (Linux) : Wed Oct 9 10:10:29 2019
Host name : nazare090.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 0.7037 -0.0030 0.0044 0.0342 0.0015 0.0000 0.0729
2 F :s -0.0121 0.6656 0.1567 -0.2189 0.0444 0.0000 0.4775
3 F :s 0.0039 0.0033 -0.0052 -0.5084 0.1132 -0.0000 -0.0262
4 F :s 0.0013 -0.0287 0.0698 2.0687 -0.2378 0.0000 -0.1771
5 F :pz -0.0016 -0.0654 0.6181 -0.0487 -0.0982 0.0000 -0.3944
6 F :pz 0.0005 -0.0185 0.0365 -0.1394 -1.0701 -0.0000 -0.0285
7 F :pz 0.0005 0.0108 0.0010 0.2192 0.9778 -0.0000 0.3443
8 F :dxx 0.0009 0.0002 0.0006 -0.0506 0.0086 0.0051 -0.0025
9 F :dyy 0.0009 0.0002 0.0006 -0.0506 0.0086 -0.0051 -0.0025
10 F :dzz 0.0008 0.0015 -0.0037 -0.0526 0.0148 0.0000 -0.0179
11 F :dxx 0.0016 0.0005 -0.0003 -0.3589 0.0611 -0.3498 0.1335
12 F :dyy 0.0016 0.0005 -0.0003 -0.3589 0.0611 0.3498 0.1335
13 F :dzz 0.0015 0.0092 -0.0234 -0.3778 0.1517 -0.0000 -0.3814
14 F :fxxz 0.0001 0.0017 -0.0033 0.0128 0.0697 0.0052 0.0057
15 F :fyyz 0.0001 0.0017 -0.0033 0.0128 0.0697 -0.0052 0.0057
16 F :fzzz 0.0001 0.0000 0.0002 0.0109 0.0696 -0.0000 0.0028
Orbital 8 9 10 11 12 13
1 F :s -0.6382 0.0954 0.1592 -0.0000 0.0000 0.0547
2 F :s -2.9310 0.3612 0.5654 -0.0000 0.0000 0.2108
3 F :s 0.9675 -0.0851 -0.2186 0.0000 -0.0000 -0.0991
4 F :s -0.7321 0.0358 0.0315 -0.0000 -0.0000 0.0302
5 F :pz 0.0825 2.4342 -0.2706 -0.0000 0.0000 -0.1451
6 F :pz -0.1568 -3.9633 0.8180 -0.0000 0.0000 2.4423
7 F :pz 0.0657 -0.0966 -0.0996 0.0000 -0.0000 -0.3644
8 F :dxx 0.1368 -0.0164 -0.0511 -0.0148 0.4077 0.1704
9 F :dyy 0.1368 -0.0164 -0.0511 0.0148 -0.4077 0.1704
10 F :dzz 0.1368 -0.0135 -0.0253 0.0000 0.0000 -0.3965
11 F :dxx 0.8428 0.0135 -0.1051 -0.0040 -0.1962 -0.1731
12 F :dyy 0.8428 0.0135 -0.1051 0.0040 0.1962 -0.1731
13 F :dzz 0.6536 -0.1783 -0.1206 0.0000 -0.0000 0.1621
14 F :fxxz 0.0056 0.2811 0.1896 -0.3519 -0.0162 -0.3690
15 F :fyyz 0.0056 0.2811 0.1896 0.3519 0.0162 -0.3690
16 F :fzzz 0.0061 0.2722 -0.2607 0.0000 -0.0000 -0.3716
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555
2 F :px 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104
3 F :px -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546
4 F :dxz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042
5 F :dxz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583
6 F :fxxx -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134
7 F :fxyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134
8 F :fxzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820
Orbital 8
1 F :px 0.0507
2 F :px 3.2121
3 F :px -0.4211
4 F :dxz -0.0641
5 F :dxz 0.0462
6 F :fxxx -0.5299
7 F :fxyy -0.5299
8 F :fxzz -0.5810
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555
2 F :py 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104
3 F :py -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546
4 F :dyz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042
5 F :dyz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583
6 F :fxxy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134
7 F :fyyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134
8 F :fyzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820
Orbital 8
1 F :py 0.0507
2 F :py 3.2121
3 F :py -0.4211
4 F :dyz -0.0641
5 F :dyz 0.0462
6 F :fxxy -0.5299
7 F :fyyy -0.5299
8 F :fyzz -0.5810
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0101 0.0297 0.8155
2 F :dxy 0.6997 0.0080 -0.3924
3 F :fxyz -0.0104 0.7037 -0.0324
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0009 0.0021 0.0472 -0.0843 -0.0000 -0.1386
2 F :s -0.0121 0.7202 -0.1925 -0.0353 -0.5030 -0.0000 -0.4954
3 F :s 0.0040 0.0044 -0.0095 -0.2884 -0.6426 0.0000 -0.2466
4 F :s 0.0004 0.0112 -0.1708 0.8077 4.4925 0.0000 2.7236
5 F :pz -0.0016 0.0812 0.7313 -0.2621 0.0436 0.0000 -0.9511
6 F :pz 0.0008 -0.0058 -0.0524 -0.6328 0.5532 -0.0000 1.4927
7 F :pz 0.0009 -0.0139 0.2700 1.0422 -1.9496 -0.0000 -1.2057
8 F :dxx 0.0009 0.0012 -0.0026 -0.0340 -0.0449 0.0011 -0.0090
9 F :dyy 0.0009 0.0012 -0.0026 -0.0340 -0.0449 -0.0011 -0.0090
10 F :dzz 0.0008 -0.0005 0.0008 -0.0268 -0.0578 0.0000 -0.0013
11 F :dxx 0.0018 0.0025 -0.0061 -0.1835 -0.4949 -0.3604 -0.4731
12 F :dyy 0.0018 0.0025 -0.0061 -0.1835 -0.4949 0.3604 -0.4731
13 F :dzz 0.0016 -0.0013 0.0022 -0.2340 -0.4857 0.0000 0.3220
14 F :fxxz 0.0000 -0.0000 0.0045 0.0418 -0.0359 -0.0024 -0.1117
15 F :fyyz 0.0000 -0.0000 0.0045 0.0418 -0.0359 0.0024 -0.1117
16 F :fzzz 0.0000 0.0006 0.0050 0.0435 -0.0360 0.0000 -0.0997
Orbital 8 9 10 11 12
1 F :s -0.5994 -0.1561 0.0000 0.0599 -0.0000
2 F :s -2.7649 -0.7948 -0.0000 0.0836 -0.0000
3 F :s 1.0857 0.2281 0.0000 -0.0190 0.0000
4 F :s -2.0327 -0.3479 -0.0000 -0.4198 0.0000
5 F :pz -0.6392 2.3873 -0.0000 0.4456 0.0000
6 F :pz 0.9375 -4.0215 0.0000 0.4794 -0.0000
7 F :pz 0.6200 -0.3253 0.0000 -0.0936 -0.0000
8 F :dxx 0.1445 0.0149 0.0256 -0.1052 0.4107
9 F :dyy 0.1445 0.0149 -0.0256 -0.1052 -0.4107
10 F :dzz 0.1315 0.0382 0.0000 0.1969 -0.0000
11 F :dxx 0.9308 0.1386 -0.0044 0.1057 -0.2135
12 F :dyy 0.9308 0.1386 0.0044 0.1057 0.2135
13 F :dzz 0.8089 0.5809 0.0000 0.0130 -0.0000
14 F :fxxz -0.0701 0.2081 -0.3541 0.0645 0.0257
15 F :fyyz -0.0701 0.2081 0.3541 0.0645 -0.0257
16 F :fzzz -0.0697 0.3052 -0.0000 -0.2977 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033
2 F :px -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556
3 F :px 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280
4 F :dxz -0.0002 0.0060 0.0091 0.0005 -0.0000 -0.2106 -0.3599
5 F :dxz 0.0016 0.0142 0.8050 -0.0176 0.0000 0.0290 0.2102
6 F :fxxx 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216
7 F :fxyy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216
8 F :fxzz 0.0013 0.0649 -0.0029 -0.3120 0.0000 0.4958 -0.4996
Orbital 8
1 F :px 0.1020
2 F :px -1.5479
3 F :px 0.0905
4 F :dxz -0.7356
5 F :dxz 0.5155
6 F :fxxx 0.2827
7 F :fxyy 0.2827
8 F :fxzz 0.0777
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033
2 F :py -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556
3 F :py 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280
4 F :dyz -0.0002 0.0060 0.0091 0.0005 0.0000 -0.2106 -0.3599
5 F :dyz 0.0016 0.0142 0.8050 -0.0176 -0.0000 0.0290 0.2102
6 F :fxxy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216
7 F :fyyy 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216
8 F :fyzz 0.0013 0.0649 -0.0029 -0.3120 -0.0000 0.4958 -0.4996
Orbital 8
1 F :py 0.1020
2 F :py -1.5479
3 F :py 0.0905
4 F :dyz -0.7356
5 F :dyz 0.5155
6 F :fxxy 0.2827
7 F :fyyy 0.2827
8 F :fyzz 0.0777
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0022 -0.0511 -0.8214
2 F :dxy 0.7209 0.0087 0.4271
3 F :fxyz 0.0048 0.7081 -0.0513
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:10:29 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.3065055426274057
Iter. 1: Coupled cluster CC2 energy : -199.3064881694579071
Iter. 2: Coupled cluster CC2 energy : -199.3142570449988682
Iter. 3: Coupled cluster CC2 energy : -199.3158062673183792
Iter. 4: Coupled cluster CC2 energy : -199.3157461370612111
Iter. 5: Coupled cluster CC2 energy : -199.3157356433159180
Iter. 6: Coupled cluster CC2 energy : -199.3157455259129449
Iter. 7: Coupled cluster CC2 energy : -199.3157455058631626
Iter. 8: Coupled cluster CC2 energy : -199.3157453531462124
Iter. 9: Coupled cluster CC2 energy : -199.3157453558268628
CC2 energy converged to within 0.10D-07 is -199.315745355827
Final 2-norm of the CC vector function: 1.02112075D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7409257576
Total MP2 energy: -199.3065055426
Total CC2 energy: -199.3157453558
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9558985094 26.0113216038
2 1.0737481891 29.2181745182
3 1.0969271639 29.8489065082
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.359846846471441
@@ 1 2 -198.241997166734023
@@ 1 3 -198.218818191890620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8200 %
Double Excitation Contribution : 10.1800 %
||T1||/||T2|| : 2.9704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.919910 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.167005 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.181190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.189547
Printed all double excitations greater than 0.063812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6003 %
Double Excitation Contribution : 4.3997 %
||T1||/||T2|| : 4.6614
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 | | 0.909286 |
| 2 2 | 1 1 | 40 | | -0.208601 |
| 3 3 | 1 1 | 47 | | -0.208601 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.070644 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.074300 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.053861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9179 %
Double Excitation Contribution : 9.0821 %
||T1||/||T2|| : 3.1640
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 | | 0.343451 |
| 2 2 | 1 1 | 40 | | 0.484202 |
| 3 3 | 1 1 | 47 | | 0.484202 |
| 6 6 | 1 1 | 82 | | -0.392944 |
| 7 7 | 1 1 | 89 | | -0.392944 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.096385 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.096385 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.138255 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.138255 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.070698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060273
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8721702497 23.7329597618
2 0.9982886968 27.1648172819
3 1.0480056343 28.5176839704
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.443575106100582
@@ 1 2 -198.317456658998594
@@ 1 3 -198.267739721480723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6240 %
Double Excitation Contribution (+/-): 0.2589 % / 1.1171 %
||T1||/||T2|| : 8.4661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.965837 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.052776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0210 %
Double Excitation Contribution (+/-): 0.4392 % / 0.5398 %
||T1||/||T2|| : 10.0570
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 | | 0.326059 |
| 2 2 | 1 1 | 40 | | 0.552524 |
| 3 3 | 1 1 | 47 | | 0.552518 |
| 6 6 | 1 1 | 82 | | 0.345849 |
| 7 7 | 1 1 | 89 | | 0.345852 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030589 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030587 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.034543 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.034541 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.020180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4272 %
Double Excitation Contribution (+/-): 0.5753 % / 0.9975 %
||T1||/||T2|| : 7.9108
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 | | -0.651450 |
| 3 3 | 1 1 | 47 | | 0.651441 |
| 6 6 | 1 1 | 82 | | -0.257744 |
| 7 7 | 1 1 | 89 | | 0.257738 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.044786 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.044788 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.049918 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049915 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.030391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025082
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468162302 3.9950728476
2 0.9356617908 25.4606524803
3 0.9660173985 26.2866705844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.168929125648816
@@ 2 2 -198.380083565018339
@@ 2 3 -198.349727957316048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0302 %
Double Excitation Contribution : 4.9698 %
||T1||/||T2|| : 4.3728
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 | | 0.968128 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159677 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.048580 |
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.045841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194967
Printed all double excitations greater than 0.044586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7069 %
Double Excitation Contribution : 7.2931 %
||T1||/||T2|| : 3.5653
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 | | 0.955291 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.055184 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.153494 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.057196 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.098251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2482 %
Double Excitation Contribution : 6.7518 %
||T1||/||T2|| : 3.7163
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 | | 0.957938 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.054506 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.061464 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.052194 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.178226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193130
Printed all double excitations greater than 0.051969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1025004798 2.7891799362
2 0.9105011370 24.7759962624
3 0.9453256598 25.7236197314
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.213244876075777
@@ 2 2 -198.405244218832877
@@ 2 3 -198.370419696060878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6624 %
Double Excitation Contribution (+/-): 0.2970 % / 1.0406 %
||T1||/||T2|| : 8.5884
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 | | 0.984648 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.066947 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4930 %
Double Excitation Contribution (+/-): 0.5128 % / 0.9942 %
||T1||/||T2|| : 8.0843
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 | | 0.491585 |
| 5 6 | 2 1 | 53 | | 0.852880 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.047818 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.048567 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9137 %
Double Excitation Contribution (+/-): 1.6505 % / 2.4359 %
||T1||/||T2|| : 4.8448
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 | | 0.852299 |
| 5 6 | 2 1 | 53 | | -0.460150 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.090688 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.063150 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.065939 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.102757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040429
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468162302 3.9950728476
2 0.9356617908 25.4606524803
3 0.9660173985 26.2866705844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.168929125648816
@@ 3 2 -198.380083565018339
@@ 3 3 -198.349727957316048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0302 %
Double Excitation Contribution : 4.9698 %
||T1||/||T2|| : 4.3728
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 | | 0.968128 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159677 |
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.045841 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.048580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194967
Printed all double excitations greater than 0.044586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7069 %
Double Excitation Contribution : 7.2931 %
||T1||/||T2|| : 3.5653
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 | | 0.955291 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.153494 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.055184 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.098251 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.057196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2482 %
Double Excitation Contribution : 6.7518 %
||T1||/||T2|| : 3.7163
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 | | 0.957938 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.054506 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.178226 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.052194 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.061464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193130
Printed all double excitations greater than 0.051969
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1025004798 2.7891799362
2 0.9105011370 24.7759962624
3 0.9453256598 25.7236197314
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.213244876075805
@@ 3 2 -198.405244218832905
@@ 3 3 -198.370419696060878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6624 %
Double Excitation Contribution (+/-): 0.2970 % / 1.0406 %
||T1||/||T2|| : 8.5884
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 | | 0.984648 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.066947 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4930 %
Double Excitation Contribution (+/-): 0.5128 % / 0.9942 %
||T1||/||T2|| : 8.0843
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 | | 0.491585 |
| 5 7 | 2 1 | 56 | | 0.852880 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.047818 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.048567 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9137 %
Double Excitation Contribution (+/-): 1.6505 % / 2.4359 %
||T1||/||T2|| : 4.8448
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 | | 0.852299 |
| 5 7 | 2 1 | 56 | | -0.460150 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.090688 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.063150 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.065939 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.102757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040429
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0769005182 29.3039537579
2 1.0787749506 29.3549596559
3 1.1209654599 30.5030218145
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.238844837580189
@@ 4 2 -198.236970405262042
@@ 4 3 -198.194779895960124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9563 %
Double Excitation Contribution : 6.0437 %
||T1||/||T2|| : 3.9429
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 | | -0.681205 |
| 3 2 | 1 1 | 10 | | 0.681205 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.125382 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.125382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193862
Printed all double excitations greater than 0.049168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0680 %
Double Excitation Contribution : 6.9320 %
||T1||/||T2|| : 3.6641
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 | | 0.681682 |
| 3 2 | 1 1 | 10 | | 0.681682 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.131831 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.131831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192943
Printed all double excitations greater than 0.052657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5302 %
Double Excitation Contribution : 6.4698 %
||T1||/||T2|| : 3.8022
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 | | 0.682804 |
| 7 6 | 1 1 | 30 | | -0.682804 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.113215 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.113215 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.069864 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.069864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193422
Printed all double excitations greater than 0.050871
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0480054525 28.5176790231
2 1.0768747953 29.3032538013
3 1.1096756487 30.1958104265
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.267739903291243
@@ 4 2 -198.238870560512822
@@ 4 3 -198.206069707078541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4273 %
Double Excitation Contribution (+/-): 0.5753 % / 0.9974 %
||T1||/||T2|| : 7.9110
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 | | 0.651440 |
| 3 2 | 1 1 | 10 | | 0.651440 |
| 6 7 | 1 1 | 37 | | 0.257755 |
| 7 6 | 1 1 | 30 | | 0.257755 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.044785 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.044785 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.049914 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.049914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4013 %
Double Excitation Contribution (+/-): 0.9952 % / 1.6035 %
||T1||/||T2|| : 6.1222
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 | | 0.694016 |
| 3 2 | 1 1 | 10 | | -0.694016 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.058124 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.058124 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.064068 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.064068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2942 %
Double Excitation Contribution (+/-): 1.5390 % / 2.1667 %
||T1||/||T2|| : 5.0975
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 | | 0.221327 |
| 3 2 | 1 1 | 10 | | 0.221327 |
| 6 7 | 1 1 | 37 | | -0.656917 |
| 7 6 | 1 1 | 30 | | -0.656917 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.049819 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.049819 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.057044 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.061468 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.057044 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.061468 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.052920 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.052920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.196259
Printed all double excitations greater than 0.038501
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5363115805 14.5937804724
2 0.9769581330 26.5843831149
3 1.0357869223 28.1851959026
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.779433775357830
@@ 5 2 -198.338787222796697
@@ 5 3 -198.279958433519852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8316 %
Double Excitation Contribution : 3.1684 %
||T1||/||T2|| : 5.5282
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 | | 0.931884 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.084067 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.046092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3862 %
Double Excitation Contribution : 5.6138 %
||T1||/||T2|| : 4.1004
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 | | -0.686044 |
| 3 7 | 1 1 | 90 | | 0.686044 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.109426 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.109426 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.048220 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.048220 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.067919 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.067919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2865 %
Double Excitation Contribution : 7.7135 %
||T1||/||T2|| : 3.4589
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 | | 0.565006 |
| 3 7 | 1 1 | 90 | | 0.565006 |
| 5 1 | 1 2 | 15 | | -0.291550 |
| 5 1 | 2 3 | 30 | | -0.379234 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.117671 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.117671 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.085900 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.060851 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.060851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.055546
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154584099 5.8629215731
2 0.9170777586 24.9549552390
3 0.9536623276 25.9504720029
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.100286945926712
@@ 5 2 -198.398667597250324
@@ 5 3 -198.362083028224731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5297 %
Double Excitation Contribution (+/-): 0.1205 % / 0.3499 %
||T1||/||T2|| : 14.5468
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 | | 0.986127 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.016414 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4356 %
Double Excitation Contribution (+/-): 0.6731 % / 0.8913 %
||T1||/||T2|| : 7.9323
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 | | 0.672910 |
| 3 7 | 1 1 | 90 | | 0.672910 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.048728 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.048728 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.042090 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.042090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0090 %
Double Excitation Contribution (+/-): 0.7755 % / 1.2154 %
||T1||/||T2|| : 7.0162
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 | | 0.695004 |
| 3 7 | 1 1 | 90 | | -0.695004 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.052407 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.052407 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.048339 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.048339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530146263 6.8848782074
2 0.8578661317 23.3437249105
3 1.0371130431 28.2212814847
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.062730729511486
@@ 6 2 -198.457879224121967
@@ 6 3 -198.278632312736647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5677 %
Double Excitation Contribution : 6.4323 %
||T1||/||T2|| : 3.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.961122 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.192258 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.051454 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9488 %
Double Excitation Contribution : 6.0512 %
||T1||/||T2|| : 3.9403
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 | | 0.964772 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.154569 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066317 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.063495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193854
Printed all double excitations greater than 0.049198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4880 %
Double Excitation Contribution : 7.5120 %
||T1||/||T2|| : 3.5088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.950091 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.079956 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.057256 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.168681 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.058923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192341
Printed all double excitations greater than 0.054816
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195530206 5.9743415986
2 0.8374010795 22.7868425128
3 1.0232242172 27.8433473082
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.096192335206354
@@ 6 2 -198.478344276301812
@@ 6 3 -198.292521138590615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4518 %
Double Excitation Contribution (+/-): 0.2887 % / 1.2595 %
||T1||/||T2|| : 7.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.984062 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.078482 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025463 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8206 %
Double Excitation Contribution (+/-): 0.8475 % / 1.3319 %
||T1||/||T2|| : 6.6996
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 | | 0.978314 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.073942 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.068845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9903 %
Double Excitation Contribution (+/-): 1.1258 % / 1.8839 %
||T1||/||T2|| : 5.6768
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 | | 0.225606 |
| 5 2 | 2 1 | 23 | | 0.951756 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.046158 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.081085 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.082534 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.036743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034697
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530146263 6.8848782074
2 0.8578661317 23.3437249105
3 1.0371130431 28.2212814847
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.062730729511458
@@ 7 2 -198.457879224121996
@@ 7 3 -198.278632312736647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5677 %
Double Excitation Contribution : 6.4323 %
||T1||/||T2|| : 3.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.961122 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.192258 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.051454 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9488 %
Double Excitation Contribution : 6.0512 %
||T1||/||T2|| : 3.9403
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 | | 0.964772 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.154569 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066317 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.063495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193854
Printed all double excitations greater than 0.049198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4880 %
Double Excitation Contribution : 7.5120 %
||T1||/||T2|| : 3.5088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.950091 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.079956 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.057256 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.168681 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.058923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192341
Printed all double excitations greater than 0.054816
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195530206 5.9743415986
2 0.8374010795 22.7868425128
3 1.0232242172 27.8433473082
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.096192335206354
@@ 7 2 -198.478344276301812
@@ 7 3 -198.292521138590615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4518 %
Double Excitation Contribution (+/-): 0.2887 % / 1.2595 %
||T1||/||T2|| : 7.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.984062 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.078482 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025463 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8206 %
Double Excitation Contribution (+/-): 0.8475 % / 1.3319 %
||T1||/||T2|| : 6.6996
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 | | 0.978314 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.073942 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.068845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9903 %
Double Excitation Contribution (+/-): 1.1258 % / 1.8839 %
||T1||/||T2|| : 5.6768
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 | | 0.225606 |
| 5 3 | 2 1 | 26 | | 0.951756 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.046158 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.081085 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.082534 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.036743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034697
*******************************************************************************
--------------------------
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 0.9757856142 26.5524772545
2 0.9769589152 26.5844043988
3 1.2214600166 33.2376178095
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.339959741626927
@@ 8 2 -198.338786440629320
@@ 8 3 -198.094285339199871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5991 %
Double Excitation Contribution : 5.4009 %
||T1||/||T2|| : 4.1852
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 | | -0.686405 |
| 3 6 | 1 1 | 30 | | 0.686539 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.108786 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.108764 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.047154 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.047144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194524
Printed all double excitations greater than 0.046480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3861 %
Double Excitation Contribution : 5.6139 %
||T1||/||T2|| : 4.1004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.686077 |
| 3 6 | 1 1 | 30 | | 0.686010 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.109419 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.109428 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.048216 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.048219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7611 %
Double Excitation Contribution : 7.2389 %
||T1||/||T2|| : 3.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | -0.679889 |
| 7 2 | 1 1 | 10 | | -0.680557 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.059372 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.059315 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.130996 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.130862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192625
Printed all double excitations greater than 0.053810
*******************************************************************************
--------------------------
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 0.9536621493 25.9504671521
2 0.9762315780 26.5646125458
3 1.2056157542 32.8064734969
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.362083206491661
@@ 8 2 -198.339513777865051
@@ 8 3 -198.110129601633275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0091 %
Double Excitation Contribution (+/-): 0.7755 % / 1.2155 %
||T1||/||T2|| : 7.0162
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 | | 0.695002 |
| 3 6 | 1 1 | 30 | | 0.695006 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.052404 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.052404 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.048337 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.048337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7058 %
Double Excitation Contribution (+/-): 0.8910 % / 1.4032 %
||T1||/||T2|| : 6.5259
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 | | 0.697678 |
| 3 6 | 1 1 | 30 | | -0.697667 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.055306 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.055308 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.051092 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.051093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7136 %
Double Excitation Contribution (+/-): 1.3279 % / 1.9585 %
||T1||/||T2|| : 5.4248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | -0.693972 |
| 7 2 | 1 1 | 10 | | -0.693787 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.062026 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.068111 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.062049 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.068136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036257
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3157453558268628
Iter. 1: Coupled cluster CCSD energy : -199.2958066910402977
Iter. 2: Coupled cluster CCSD energy : -199.3053874804853933
Iter. 3: Coupled cluster CCSD energy : -199.3093105148942925
Iter. 4: Coupled cluster CCSD energy : -199.3096585544372488
Iter. 5: Coupled cluster CCSD energy : -199.3097381034849889
Iter. 6: Coupled cluster CCSD energy : -199.3097227304538706
Iter. 7: Coupled cluster CCSD energy : -199.3097155866179548
Iter. 8: Coupled cluster CCSD energy : -199.3097105686622683
Iter. 9: Coupled cluster CCSD energy : -199.3097097390608496
Iter. 10: Coupled cluster CCSD energy : -199.3097094131334188
Iter. 11: Coupled cluster CCSD energy : -199.3097092912113055
Iter. 12: Coupled cluster CCSD energy : -199.3097092885489019
CCSD energy converged to within 0.10D-07 is -199.309709288549
Final 2-norm of the CC vector function: 7.22722879D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7409257576
Total RSTAR energy: -199.3157453558
Total CCSD energy: -199.3097092885
+--------------------------------------------+
! 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 0.4438287202 12.0771938294
2 0.8263554762 22.4862763562
3 0.9934144050 27.0321810553
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.865880568324371
@@ 1 2 -198.483353812372712
@@ 1 3 -198.316294883505975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3203 %
Double Excitation Contribution : 99.6797 %
||T1||/||T2|| : 0.0567
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 | | -0.014735 |
| 3 3 | 1 1 | 47 | | -0.014735 |
| 5 5 | 1 2 | 68 | | -0.040835 |
| 6 6 | 1 1 | 82 | | 0.021388 |
| 7 7 | 1 1 | 89 | | 0.021388 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.582505 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.582505 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.367610 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.367610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.011319
Printed all double excitations greater than 0.199679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8401 %
Double Excitation Contribution : 54.1599 %
||T1||/||T2|| : 0.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.657806 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.638872 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.160890 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.160890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.135411
Printed all double excitations greater than 0.147187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3720 %
Double Excitation Contribution : 69.6280 %
||T1||/||T2|| : 0.6605
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 | | -0.304337 |
| 1 1 | 2 3 | 28 | | 0.138188 |
| 2 2 | 1 1 | 40 | | 0.126069 |
| 3 3 | 1 1 | 47 | | 0.126069 |
| 5 5 | 1 2 | 68 | | -0.393456 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.227713 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.227713 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.451138 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.358604 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.358604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.110222
Printed all double excitations greater than 0.166887
--------------------------
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 0.8603149284 23.4103600593
2 0.9924106004 27.0048661403
3 1.0474785828 28.5033421685
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.449394360109125
@@ 1 2 -198.317298688194427
@@ 1 3 -198.262230705741104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9889 %
Double Excitation Contribution (+/-): 0.2006 % / 1.8105 %
||T1||/||T2|| : 6.9803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.963340 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.075727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8593 %
Double Excitation Contribution (+/-): 0.3302 % / 0.8105 %
||T1||/||T2|| : 9.3095
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 | | 0.360571 |
| 2 2 | 1 1 | 40 | | 0.522217 |
| 3 3 | 1 1 | 47 | | 0.522217 |
| 6 6 | 1 1 | 82 | | 0.374888 |
| 7 7 | 1 1 | 89 | | 0.374888 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.021847 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.024206 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.021847 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.024206 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.034338 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.034338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6699 %
Double Excitation Contribution (+/-): 0.2479 % / 1.0822 %
||T1||/||T2|| : 8.6128
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 | | -0.598533 |
| 3 3 | 1 1 | 47 | | 0.598531 |
| 6 6 | 1 1 | 82 | | -0.365555 |
| 7 7 | 1 1 | 89 | | 0.365554 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.024823 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.026304 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.024823 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026304 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.043961 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.043961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023066
*******************************************************************************
--------------------------
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 0.1411637345 3.8412606151
2 0.8513025026 23.1651194769
3 0.9504844613 25.8639978633
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.168545554083181
@@ 2 2 -198.458406785956385
@@ 2 3 -198.359224827203690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2091 %
Double Excitation Contribution : 7.7909 %
||T1||/||T2|| : 3.4403
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 | | 0.953261 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.231025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3197 %
Double Excitation Contribution : 92.6803 %
||T1||/||T2|| : 0.2810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.104988 |
| 1 2 | 4 1 | 25 | | -0.055152 |
| 5 6 | 1 1 | 52 | | 0.209701 |
| 5 6 | 2 1 | 53 | | -0.106354 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.917867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.054110
Printed all double excitations greater than 0.192541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8555 %
Double Excitation Contribution : 5.1445 %
||T1||/||T2|| : 4.2940
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 | | 0.383558 |
| 5 6 | 2 1 | 53 | | 0.887754 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056260 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.094842 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.055847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045363
*******************************************************************************
--------------------------
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
2 9.10859578D-01 3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.10859578D-01-3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09899408
2 0.91085958
3 0.91085958
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00344310
3 -0.00344310
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0989169073 2.6916659685
2 0.7926597508 21.5693690259
3 0.9111279376 24.7930523732
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.210792381283596
@@ 2 2 -198.517049537780053
@@ 2 3 -198.398581350996409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3056 %
Double Excitation Contribution (+/-): 0.1814 % / 1.5130 %
||T1||/||T2|| : 7.6170
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 | | 0.982202 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.091967 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6420 %
Double Excitation Contribution (+/-): 2.7992 % / 81.5587 %
||T1||/||T2|| : 0.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.196139 |
| 1 2 | 4 1 | 25 | | -0.102454 |
| 5 6 | 1 1 | 52 | | 0.283073 |
| 5 6 | 2 1 | 53 | | -0.120036 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.866335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.079100
Printed all double excitations greater than 0.183693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.2824 % / 1.3161 %
||T1||/||T2|| : 7.8460
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 | | 0.590947 |
| 5 6 | 2 1 | 53 | | 0.785973 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.042063 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.032392 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025675 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.032786 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.027365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
*******************************************************************************
--------------------------
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 0.1411637345 3.8412606151
2 0.8513025026 23.1651194769
3 0.9504844613 25.8639978633
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.168545554083181
@@ 3 2 -198.458406785956413
@@ 3 3 -198.359224827203661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2091 %
Double Excitation Contribution : 7.7909 %
||T1||/||T2|| : 3.4403
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 | | 0.953261 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.231025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3197 %
Double Excitation Contribution : 92.6803 %
||T1||/||T2|| : 0.2810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.104988 |
| 1 3 | 4 1 | 28 | | -0.055152 |
| 5 7 | 1 1 | 55 | | 0.209701 |
| 5 7 | 2 1 | 56 | | -0.106354 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.917867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.054110
Printed all double excitations greater than 0.192541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8555 %
Double Excitation Contribution : 5.1445 %
||T1||/||T2|| : 4.2940
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 | | 0.383558 |
| 5 7 | 2 1 | 56 | | 0.887754 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056260 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.094842 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.055847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045363
*******************************************************************************
--------------------------
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
2 9.10859578D-01 3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.10859578D-01-3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09899408
2 0.91085958
3 0.91085958
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00344310
3 -0.00344310
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0989169073 2.6916659685
2 0.7926597508 21.5693690259
3 0.9111279376 24.7930523732
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.210792381283596
@@ 3 2 -198.517049537780082
@@ 3 3 -198.398581350996409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3056 %
Double Excitation Contribution (+/-): 0.1814 % / 1.5130 %
||T1||/||T2|| : 7.6170
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 | | 0.982202 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.091967 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6420 %
Double Excitation Contribution (+/-): 2.7992 % / 81.5587 %
||T1||/||T2|| : 0.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.196139 |
| 1 3 | 4 1 | 28 | | -0.102454 |
| 5 7 | 1 1 | 55 | | 0.283073 |
| 5 7 | 2 1 | 56 | | -0.120036 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.866335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.079100
Printed all double excitations greater than 0.183693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.2824 % / 1.3161 %
||T1||/||T2|| : 7.8460
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 | | 0.590947 |
| 5 7 | 2 1 | 56 | | 0.785973 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.042063 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.032392 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025675 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.032786 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.027365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
*******************************************************************************
--------------------------
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 0.4383330515 11.9276490756
2 0.9469963547 25.7690816543
3 1.0839291514 29.4952125938
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.871376237075765
@@ 4 2 -198.362712933807302
@@ 4 3 -198.225780137195699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0734 %
Double Excitation Contribution : 99.9266 %
||T1||/||T2|| : 0.0271
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 | | 0.010023 |
| 3 2 | 1 1 | 10 | | 0.010023 |
| 6 7 | 1 1 | 37 | | -0.015114 |
| 7 6 | 1 1 | 30 | | -0.015114 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.845232 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.510081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.005420
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5209 %
Double Excitation Contribution : 98.4791 %
||T1||/||T2|| : 0.1243
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 | | 0.074296 |
| 3 2 | 1 1 | 10 | | 0.074296 |
| 6 7 | 1 1 | 37 | | 0.044546 |
| 7 6 | 1 1 | 30 | | 0.044546 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.486298 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.823103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.024665
Printed all double excitations greater than 0.198473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3675 %
Double Excitation Contribution : 4.6325 %
||T1||/||T2|| : 4.5372
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 | | -0.615777 |
| 3 2 | 1 1 | 10 | | 0.615777 |
| 6 7 | 1 1 | 37 | | -0.310951 |
| 7 6 | 1 1 | 30 | | 0.310951 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.095933 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.095933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
*******************************************************************************
--------------------------
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 0.4288124037 11.6685790719
2 0.8680836250 23.6217570471
3 1.0474754532 28.5032570089
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.880896884819833
@@ 4 2 -198.441625663517613
@@ 4 3 -198.262233835299469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2817 %
Double Excitation Contribution (+/-): 0.0851 % / 99.6333 %
||T1||/||T2|| : 0.0531
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 | | -0.017334 |
| 3 2 | 1 1 | 10 | | 0.017334 |
| 6 7 | 1 1 | 37 | | 0.030814 |
| 7 6 | 1 1 | 30 | | -0.030814 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.867055 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.467919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.010614
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9012 %
Double Excitation Contribution (+/-): 0.1003 % / 96.9985 %
||T1||/||T2|| : 0.1729
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 | | -0.103422 |
| 3 2 | 1 1 | 10 | | 0.103422 |
| 6 7 | 1 1 | 37 | | -0.058908 |
| 7 6 | 1 1 | 30 | | 0.058908 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.441439 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.840871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.034066
Printed all double excitations greater than 0.197077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6697 %
Double Excitation Contribution (+/-): 0.2483 % / 1.0820 %
||T1||/||T2|| : 8.6122
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 | | 0.598523 |
| 3 2 | 1 1 | 10 | | 0.598523 |
| 6 7 | 1 1 | 37 | | 0.365568 |
| 7 6 | 1 1 | 30 | | 0.365568 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.024864 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.026331 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.024864 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.026331 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.043934 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.043934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023068
*******************************************************************************
--------------------------
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 0.5334276935 14.5153059157
2 0.9151824889 24.9033823268
3 0.9368244115 25.4922889996
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.776281595061533
@@ 5 2 -198.394526799680278
@@ 5 3 -198.372884877012211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7381 %
Double Excitation Contribution : 5.2619 %
||T1||/||T2|| : 4.2432
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 | | 0.919129 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.119441 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.049683 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.074029 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.074029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3639 %
Double Excitation Contribution : 96.6361 %
||T1||/||T2|| : 0.1866
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 | | 0.123799 |
| 3 7 | 1 1 | 90 | | -0.123799 |
| 6 2 | 1 1 | 43 | | 0.037213 |
| 7 3 | 1 1 | 50 | | -0.037213 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.668231 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.668231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.036682
Printed all double excitations greater than 0.196607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3112 %
Double Excitation Contribution : 85.6888 %
||T1||/||T2|| : 0.4087
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 | | -0.077379 |
| 3 7 | 1 1 | 90 | | -0.077379 |
| 5 1 | 1 2 | 15 | | 0.348597 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.613115 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.613115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.075660
Printed all double excitations greater than 0.185137
*******************************************************************************
--------------------------
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 0.2002414027 5.4488457425
2 0.4667134975 12.6999202963
3 0.4685436376 12.7497209417
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.109467885890751
@@ 5 2 -198.842995791054051
@@ 5 3 -198.841165650954963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4771 %
Double Excitation Contribution (+/-): 0.1094 % / 0.4135 %
||T1||/||T2|| : 13.7930
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 | | 0.985478 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003742 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009397 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010937 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009600 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006040 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003790 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003959 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008538 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008538 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003028 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003060 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003282 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013238 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003097 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003142 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003142 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011392 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004903 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004526 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005661 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005661 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008162 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004915 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003201 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003201 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010867 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010662 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004905 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003041 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006121 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003993 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003218 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004305 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004783 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005937 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003031 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003533 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.002978 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004046 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007008 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004046 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007008 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004305 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003762 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004783 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005937 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003031 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003533 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.002978 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005437 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008496 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005701 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003952 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005221 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003296 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.002923 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005701 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003952 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005221 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003296 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.002923 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004241 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003041 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003615 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003032 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004551 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004694 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006436 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.002911 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004061 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005447 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003559 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004450 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004128 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.002977 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003116 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006327 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008490 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004694 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006436 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004061 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005447 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003559 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004450 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004128 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.002977 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.002911 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003116 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006327 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008490 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003258 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003258 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007566 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.002963 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003141 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003141 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004529 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004132 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008836 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003207 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004421 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003137 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003622 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005282 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003101 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004395 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004739 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003708 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003258 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003258 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003141 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007566 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.002963 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003141 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004529 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004132 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008836 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003207 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004421 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003137 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003622 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005282 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003101 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004395 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004739 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.002892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3703 %
Double Excitation Contribution (+/-): 0.0810 % / 99.5487 %
||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 6 | 1 1 | 83 | | -0.035515 |
| 3 7 | 1 1 | 90 | | 0.035515 |
| 6 2 | 1 1 | 43 | | 0.020656 |
| 7 3 | 1 1 | 50 | | -0.020656 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697751 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.012171
Printed all double excitations greater than 0.199629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5335 %
Double Excitation Contribution (+/-): 0.0793 % / 99.3872 %
||T1||/||T2|| : 0.0732
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 | | -0.036472 |
| 3 7 | 1 1 | 90 | | -0.036472 |
| 5 1 | 1 2 | 15 | | -0.021326 |
| 5 1 | 1 3 | 29 | | -0.032332 |
| 6 2 | 1 1 | 43 | | 0.020200 |
| 7 3 | 1 1 | 50 | | 0.020200 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697101 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.697101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.014608
Printed all double excitations greater than 0.199466
*******************************************************************************
--------------------------
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 0.2337482371 6.3606130875
2 0.7612372524 20.7143193504
3 0.8764848239 23.8503652971
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.075961051473541
@@ 6 2 -198.548472036132750
@@ 6 3 -198.433224464658139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5694 %
Double Excitation Contribution : 13.4306 %
||T1||/||T2|| : 2.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.924008 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.325299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.186085
Printed all double excitations greater than 0.073296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6420 %
Double Excitation Contribution : 87.3580 %
||T1||/||T2|| : 0.3804
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 | | -0.112895 |
| 5 2 | 1 1 | 22 | | 0.323087 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.894452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.071111
Printed all double excitations greater than 0.186931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4217 %
Double Excitation Contribution : 5.5783 %
||T1||/||T2|| : 4.1142
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 | | 0.959821 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.131885 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.052490 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052754 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.049653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047237
*******************************************************************************
--------------------------
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 0.2108378839 5.7371906654
2 0.6864265486 18.6786165469
3 0.8513806641 23.1672463599
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.098871404629222
@@ 6 2 -198.623282739909371
@@ 6 3 -198.458328624442714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4364 %
Double Excitation Contribution (+/-): 0.1501 % / 2.4135 %
||T1||/||T2|| : 6.1651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.978368 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.131550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.4801 %
Double Excitation Contribution (+/-): 1.9804 % / 72.5395 %
||T1||/||T2|| : 0.5847
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 | | -0.205290 |
| 1 6 | 4 1 | 56 | | -0.107453 |
| 5 2 | 1 1 | 22 | | 0.431882 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.816194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.100956
Printed all double excitations greater than 0.172650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2425 %
Double Excitation Contribution (+/-): 0.4428 % / 1.3148 %
||T1||/||T2|| : 7.4765
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 | | 0.965521 |
| 5 2 | 2 1 | 23 | | 0.199083 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.064135 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026514
*******************************************************************************
--------------------------
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 0.2337482371 6.3606130875
2 0.7612372524 20.7143193504
3 0.8764848239 23.8503652971
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.075961051473541
@@ 7 2 -198.548472036132722
@@ 7 3 -198.433224464658139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5694 %
Double Excitation Contribution : 13.4306 %
||T1||/||T2|| : 2.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.924008 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.325299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.186085
Printed all double excitations greater than 0.073296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6420 %
Double Excitation Contribution : 87.3580 %
||T1||/||T2|| : 0.3804
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 | | -0.112895 |
| 5 3 | 1 1 | 25 | | 0.323087 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.894452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.071111
Printed all double excitations greater than 0.186931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4217 %
Double Excitation Contribution : 5.5783 %
||T1||/||T2|| : 4.1142
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 | | 0.959821 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.131885 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.052490 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052754 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.049653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047237
*******************************************************************************
--------------------------
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 0.2108378839 5.7371906654
2 0.6864265486 18.6786165469
3 0.8513806641 23.1672463599
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.098871404629222
@@ 7 2 -198.623282739909371
@@ 7 3 -198.458328624442714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4364 %
Double Excitation Contribution (+/-): 0.1501 % / 2.4135 %
||T1||/||T2|| : 6.1651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.978368 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.131550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.4801 %
Double Excitation Contribution (+/-): 1.9804 % / 72.5395 %
||T1||/||T2|| : 0.5847
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 | | -0.205290 |
| 1 7 | 4 1 | 59 | | -0.107453 |
| 5 3 | 1 1 | 25 | | 0.431882 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.816194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.100956
Printed all double excitations greater than 0.172650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2425 %
Double Excitation Contribution (+/-): 0.4428 % / 1.3148 %
||T1||/||T2|| : 7.4765
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 | | 0.965521 |
| 5 3 | 2 1 | 26 | | 0.199083 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.064135 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026514
*******************************************************************************
--------------------------
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 0.4642736860 12.6335296487
2 0.9151823669 24.9033790066
3 0.9915602326 26.9817264577
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.845435602535900
@@ 8 2 -198.394526921697519
@@ 8 3 -198.318149055908577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0918 %
Double Excitation Contribution : 99.9082 %
||T1||/||T2|| : 0.0303
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 | | 0.017606 |
| 3 6 | 1 1 | 30 | | -0.017606 |
| 6 3 | 1 1 | 17 | | -0.010498 |
| 7 2 | 1 1 | 10 | | 0.010498 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698983 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006060
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3641 %
Double Excitation Contribution : 96.6359 %
||T1||/||T2|| : 0.1866
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 | | 0.123805 |
| 3 6 | 1 1 | 30 | | 0.123805 |
| 6 3 | 1 1 | 17 | | 0.037211 |
| 7 2 | 1 1 | 10 | | 0.037211 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.668231 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.668231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.036683
Printed all double excitations greater than 0.196607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3461 %
Double Excitation Contribution : 4.6539 %
||T1||/||T2|| : 4.5263
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 | | -0.683290 |
| 3 6 | 1 1 | 30 | | 0.683294 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.096079 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.096078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043146
*******************************************************************************
--------------------------
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 0.4667132331 12.6999131008
2 0.8300087870 22.5856880007
3 0.9655663912 26.2743980504
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.842996055484633
@@ 8 2 -198.479700501550610
@@ 8 3 -198.344142897376884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3703 %
Double Excitation Contribution (+/-): 0.0810 % / 99.5487 %
||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 7 | 1 1 | 37 | | -0.035515 |
| 3 6 | 1 1 | 30 | | -0.035515 |
| 6 3 | 1 1 | 17 | | 0.020654 |
| 7 2 | 1 1 | 10 | | 0.020654 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697751 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.012170
Printed all double excitations greater than 0.199629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6776 %
Double Excitation Contribution (+/-): 0.1085 % / 96.2138 %
||T1||/||T2|| : 0.1954
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 | | -0.123798 |
| 3 6 | 1 1 | 30 | | 0.123798 |
| 6 3 | 1 1 | 17 | | -0.052206 |
| 7 2 | 1 1 | 10 | | 0.052206 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.667448 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.667448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.038354
Printed all double excitations greater than 0.196288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5252 %
Double Excitation Contribution (+/-): 0.3809 % / 1.0939 %
||T1||/||T2|| : 8.1734
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 | | 0.687608 |
| 3 6 | 1 1 | 30 | | 0.687608 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.047410 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.047410 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033298 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.033298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024288
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3097092885489019
Iter. 1: Coupled cluster CC3 energy : -199.3304923413359120
Iter. 2: Coupled cluster CC3 energy : -199.3288761257213935
Iter. 3: Coupled cluster CC3 energy : -199.3304984484802844
Iter. 4: Coupled cluster CC3 energy : -199.3306618795259055
Iter. 5: Coupled cluster CC3 energy : -199.3306206894560546
Iter. 6: Coupled cluster CC3 energy : -199.3306322171411580
Iter. 7: Coupled cluster CC3 energy : -199.3306297325694345
Iter. 8: Coupled cluster CC3 energy : -199.3306283381968456
Iter. 9: Coupled cluster CC3 energy : -199.3306288060804263
Iter. 10: Coupled cluster CC3 energy : -199.3306284344028541
Iter. 11: Coupled cluster CC3 energy : -199.3306285964526694
Iter. 12: Coupled cluster CC3 energy : -199.3306286086923649
Iter. 13: Coupled cluster CC3 energy : -199.3306286178050186
CC3 energy converged to within 0.10D-07 is -199.330628617805
Final 2-norm of the CC vector function: 4.00617489D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7409257576
Total RSTAR energy: -199.3097092885
Total CC3 energy: -199.3306286178
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.993414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2885505958 7.8518611261
2 0.6896497090 18.7663232012
3 0.8083772635 21.9970643050
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.042078022012021
@@ 1 2 -198.640978908831471
@@ 1 3 -198.522251354255843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1960 %
Double Excitation Contribution : 99.8040 %
||T1||/||T2|| : 0.0443
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 | | -0.010582 |
| 3 3 | 1 1 | 47 | | -0.010582 |
| 5 5 | 1 2 | 68 | | -0.032472 |
| 6 6 | 1 1 | 82 | | 0.016061 |
| 7 7 | 1 1 | 89 | | 0.016061 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.596940 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.596940 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.343288 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.343288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.008854
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6612 %
Double Excitation Contribution : 82.3388 %
||T1||/||T2|| : 0.4631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.401372 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.193450 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.193450 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.615410 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.384549 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.384549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.084051
Printed all double excitations greater than 0.181481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5522 %
Double Excitation Contribution : 93.4478 %
||T1||/||T2|| : 0.2648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.080660 |
| 1 1 | 4 3 | 30 | | 0.068953 |
| 5 5 | 1 2 | 68 | | 0.220218 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.249718 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.249718 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.627613 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.396395 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.396395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.051194
Printed all double excitations greater than 0.193337
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.808377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293997 8.000059
2 0.697676 18.984730
3 0.816411 22.215667
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.816411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283444 7.712908
2 0.293771 7.993909
3 0.697354 18.975957
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286959 7.808549
2 0.297046 8.083039
3 0.701938 19.100693
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286826 7.804942
2 0.296925 8.079736
3 0.701767 19.096042
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286831 7.805072
2 0.296929 8.079858
3 0.701772 19.096181
Converged root to diff. -0.000005 for root 3 in 6 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.628856869691703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0850 %
Double Excitation Contribution : 99.9150 %
||T1||/||T2|| : 0.0292
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 | | 0.009734 |
| 3 3 | 1 1 | 47 | | -0.009734 |
| 6 6 | 1 1 | 82 | | -0.016195 |
| 7 7 | 1 1 | 89 | | 0.016195 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611148 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611148 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.319427 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.319427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.005831
Printed all double excitations greater than 0.199915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1989 %
Double Excitation Contribution : 99.8011 %
||T1||/||T2|| : 0.0446
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 | | -0.010867 |
| 3 3 | 1 1 | 47 | | -0.010867 |
| 5 5 | 1 2 | 68 | | -0.032413 |
| 6 6 | 1 1 | 82 | | 0.016390 |
| 7 7 | 1 1 | 89 | | 0.016390 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.594661 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.594662 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.346912 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.346913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.008920
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4106 %
Double Excitation Contribution : 80.5894 %
||T1||/||T2|| : 0.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.420891 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.181092 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.181088 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.638175 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.358951 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.358943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.088115
Printed all double excitations greater than 0.179543
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= 0.296929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297469 8.094534
2 0.306920 8.351705
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= 0.306920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297225 8.087914
2 0.306692 8.345515
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= 0.306692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297231 8.088061
2 0.306697 8.345654
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.023931479082819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0890 %
Double Excitation Contribution : 99.9110 %
||T1||/||T2|| : 0.0299
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 | | 0.010085 |
| 3 3 | 1 1 | 47 | | -0.010085 |
| 6 6 | 1 1 | 82 | | -0.016589 |
| 7 7 | 1 1 | 89 | | 0.016589 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.607816 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.607816 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.325229 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.325229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.005967
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2031 %
Double Excitation Contribution : 99.7969 %
||T1||/||T2|| : 0.0451
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 | | -0.011181 |
| 3 3 | 1 1 | 47 | | -0.011181 |
| 5 5 | 1 2 | 68 | | -0.032480 |
| 6 6 | 1 1 | 82 | | 0.016747 |
| 7 7 | 1 1 | 89 | | 0.016747 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.592392 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.592392 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.350468 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.350468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.009013
Printed all double excitations greater than 0.199797
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297460 8.094298
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297455 8.094151
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.033174029217662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0891 %
Double Excitation Contribution : 99.9109 %
||T1||/||T2|| : 0.0299
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 | | 0.010085 |
| 3 3 | 1 1 | 47 | | -0.010085 |
| 6 6 | 1 1 | 82 | | -0.016595 |
| 7 7 | 1 1 | 89 | | 0.016595 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.607781 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.607781 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.325282 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.325282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.005969
Printed all double excitations greater than 0.199911
--------------------------
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= 1.047479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8561652187 23.2974407123
2 0.9902920155 26.9472165131
3 1.0437239282 28.4011728194
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.474463399138727
@@ 1 2 -198.340336602331121
@@ 1 3 -198.286904689605791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2751 %
Double Excitation Contribution (+/-): 0.2598 % / 2.4650 %
||T1||/||T2|| : 5.9749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961140 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.092157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2151 %
Double Excitation Contribution (+/-): 0.4303 % / 1.3545 %
||T1||/||T2|| : 7.4180
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 | | 0.368722 |
| 2 2 | 1 1 | 40 | | 0.523709 |
| 3 3 | 1 1 | 47 | | 0.523708 |
| 6 6 | 1 1 | 82 | | 0.365673 |
| 7 7 | 1 1 | 89 | | 0.365673 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027414 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039448 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027415 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039448 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044246 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4769 %
Double Excitation Contribution (+/-): 0.5342 % / 1.9889 %
||T1||/||T2|| : 6.2156
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 | | -0.605416 |
| 3 3 | 1 1 | 47 | | 0.604862 |
| 6 6 | 1 1 | 82 | | -0.346100 |
| 7 7 | 1 1 | 89 | | 0.345964 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.044830 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.044837 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.062152 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.062106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.031769
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= 1.043724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856167 23.297498
2 0.990289 26.947130
3 1.043717 28.400991
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.286911380082245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2751 %
Double Excitation Contribution (+/-): 0.2598 % / 2.4650 %
||T1||/||T2|| : 5.9749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961139 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.092157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2151 %
Double Excitation Contribution (+/-): 0.4303 % / 1.3545 %
||T1||/||T2|| : 7.4180
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 | | 0.368722 |
| 2 2 | 1 1 | 40 | | 0.523708 |
| 3 3 | 1 1 | 47 | | 0.523707 |
| 6 6 | 1 1 | 82 | | 0.365672 |
| 7 7 | 1 1 | 89 | | 0.365673 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027414 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039448 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027415 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039448 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044246 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4769 %
Double Excitation Contribution (+/-): 0.5342 % / 1.9889 %
||T1||/||T2|| : 6.2156
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 | | -0.605416 |
| 3 3 | 1 1 | 47 | | 0.604863 |
| 6 6 | 1 1 | 82 | | -0.346100 |
| 7 7 | 1 1 | 89 | | 0.345964 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.044830 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.044837 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.062152 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.062106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.031769
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= 0.990289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856348 23.302410
2 0.990336 26.948408
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.340292828762301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2866 %
Double Excitation Contribution (+/-): 0.2590 % / 2.4545 %
||T1||/||T2|| : 5.9878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961145 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.091944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.032945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2291 %
Double Excitation Contribution (+/-): 0.4281 % / 1.3429 %
||T1||/||T2|| : 7.4476
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 | | 0.368063 |
| 2 2 | 1 1 | 40 | | 0.523869 |
| 3 3 | 1 1 | 47 | | 0.523869 |
| 6 6 | 1 1 | 82 | | 0.365839 |
| 7 7 | 1 1 | 89 | | 0.365839 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027299 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039152 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027298 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039152 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044091 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026615
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856754 23.313457
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856754 23.313451
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.473875022126521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3120 %
Double Excitation Contribution (+/-): 0.2563 % / 2.4318 %
||T1||/||T2|| : 6.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961154 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.091525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032791
*******************************************************************************
--------------------------
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= 0.950484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351738625 3.6782679069
2 0.7010327073 19.0760703419
3 0.9458342887 25.7374602299
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.195454755331383
@@ 2 2 -198.629595910513643
@@ 2 3 -198.384794329063965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6419 %
Double Excitation Contribution : 11.3581 %
||T1||/||T2|| : 2.7936
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 | | 0.934555 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.292920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.188300
Printed all double excitations greater than 0.067404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7414 %
Double Excitation Contribution : 92.2586 %
||T1||/||T2|| : 0.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.075775 |
| 5 6 | 1 1 | 52 | | 0.257489 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.055647
Printed all double excitations greater than 0.192103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2509 %
Double Excitation Contribution : 7.7491 %
||T1||/||T2|| : 3.4503
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 | | 0.331840 |
| 5 6 | 2 1 | 53 | | 0.893297 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081732 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.060509 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.121800 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.070280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055674
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.945834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135188 3.678649
2 0.701189 19.080335
3 0.945841 25.737635
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.384787910135600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6461 %
Double Excitation Contribution : 11.3539 %
||T1||/||T2|| : 2.7942
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 | | 0.934578 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.292850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.188304
Printed all double excitations greater than 0.067391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7408 %
Double Excitation Contribution : 92.2592 %
||T1||/||T2|| : 0.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.075798 |
| 5 6 | 1 1 | 52 | | 0.257461 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.055645
Printed all double excitations greater than 0.192103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2537 %
Double Excitation Contribution : 7.7463 %
||T1||/||T2|| : 3.4510
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 | | 0.331818 |
| 5 6 | 2 1 | 53 | | 0.893324 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081716 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.060493 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.121770 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.070264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192098
Printed all double excitations greater than 0.055664
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135934 3.698953
2 0.708910 19.290423
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135910 3.698309
2 0.708681 19.284199
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135911 3.698326
2 0.708688 19.284387
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.621940398603414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8548 %
Double Excitation Contribution : 11.1452 %
||T1||/||T2|| : 2.8236
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 | | 0.935703 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.289581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.188526
Printed all double excitations greater than 0.066769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7170 %
Double Excitation Contribution : 92.2830 %
||T1||/||T2|| : 0.2892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.077005 |
| 5 6 | 1 1 | 52 | | 0.256138 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.055559
Printed all double excitations greater than 0.192128
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137458 3.740416
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137454 3.740321
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.193174342297823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2533 %
Double Excitation Contribution : 10.7467 %
||T1||/||T2|| : 2.8819
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 | | 0.937843 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.283241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.188948
Printed all double excitations greater than 0.065564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.911128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0969583111 2.6383698568
2 0.6395203400 17.4022336805
3 0.9064477429 24.6656977971
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.233670306663896
@@ 2 2 -198.691108277853090
@@ 2 3 -198.424180874949968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6356 %
Double Excitation Contribution (+/-): 0.1946 % / 2.1698 %
||T1||/||T2|| : 6.4261
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 | | 0.978746 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.117897 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6350 %
Double Excitation Contribution (+/-): 2.7337 % / 81.6313 %
||T1||/||T2|| : 0.4305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.139974 |
| 1 2 | 4 1 | 25 | | -0.092548 |
| 5 6 | 1 1 | 52 | | 0.346803 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.873724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.079082
Printed all double excitations greater than 0.183701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4955 %
Double Excitation Contribution (+/-): 0.3698 % / 2.1347 %
||T1||/||T2|| : 6.2393
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 | | 0.589150 |
| 5 6 | 2 1 | 53 | | 0.780812 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.070907 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.046128 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040589 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.032731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031651
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.906448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096966 2.638580
2 0.639683 17.406672
3 0.906441 24.665520
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.424187420159512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6364 %
Double Excitation Contribution (+/-): 0.1946 % / 2.1690 %
||T1||/||T2|| : 6.4271
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 | | 0.978751 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.117867 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6356 %
Double Excitation Contribution (+/-): 2.7342 % / 81.6303 %
||T1||/||T2|| : 0.4305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.140018 |
| 1 2 | 4 1 | 25 | | -0.092567 |
| 5 6 | 1 1 | 52 | | 0.346783 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.873708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.079084
Printed all double excitations greater than 0.183700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4955 %
Double Excitation Contribution (+/-): 0.3698 % / 2.1347 %
||T1||/||T2|| : 6.2392
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 | | 0.589151 |
| 5 6 | 2 1 | 53 | | 0.780813 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.070907 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.046128 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040588 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.032731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031651
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.639683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097573 2.655100
2 0.648273 17.640395
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097562 2.654785
2 0.648014 17.633365
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097562 2.654790
2 0.648022 17.633569
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.682606876209945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6812 %
Double Excitation Contribution (+/-): 0.1937 % / 2.1251 %
||T1||/||T2|| : 6.4904
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 | | 0.979006 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.116327 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6932 %
Double Excitation Contribution (+/-): 2.7465 % / 81.5604 %
||T1||/||T2|| : 0.4314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.142968 |
| 1 2 | 4 1 | 25 | | -0.093062 |
| 5 6 | 1 1 | 52 | | 0.345510 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.872462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.079229
Printed all double excitations greater than 0.183638
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098678 2.685167
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098678 2.685162
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.231950713545615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7552 %
Double Excitation Contribution (+/-): 0.1923 % / 2.0526 %
||T1||/||T2|| : 6.5990
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 | | 0.979429 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.113728 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029966
*******************************************************************************
--------------------------
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= 0.950484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351738625 3.6782679069
2 0.7010327073 19.0760703419
3 0.9458342887 25.7374602299
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.195454755331383
@@ 3 2 -198.629595910513643
@@ 3 3 -198.384794329063965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6419 %
Double Excitation Contribution : 11.3581 %
||T1||/||T2|| : 2.7936
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 | | 0.934555 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.292920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.188300
Printed all double excitations greater than 0.067404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7414 %
Double Excitation Contribution : 92.2586 %
||T1||/||T2|| : 0.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.075775 |
| 5 7 | 1 1 | 55 | | 0.257489 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.055647
Printed all double excitations greater than 0.192103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2509 %
Double Excitation Contribution : 7.7491 %
||T1||/||T2|| : 3.4503
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 | | 0.331840 |
| 5 7 | 2 1 | 56 | | 0.893297 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.060509 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081732 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.121800 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.070280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055674
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.945834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135188 3.678649
2 0.701189 19.080335
3 0.945841 25.737635
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.384787910135572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6461 %
Double Excitation Contribution : 11.3539 %
||T1||/||T2|| : 2.7942
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 | | 0.934578 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.292850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.188304
Printed all double excitations greater than 0.067391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7408 %
Double Excitation Contribution : 92.2592 %
||T1||/||T2|| : 0.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.075798 |
| 5 7 | 1 1 | 55 | | 0.257461 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.055645
Printed all double excitations greater than 0.192103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2537 %
Double Excitation Contribution : 7.7463 %
||T1||/||T2|| : 3.4510
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 | | 0.331818 |
| 5 7 | 2 1 | 56 | | 0.893324 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.060493 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081716 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.121770 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.070264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192098
Printed all double excitations greater than 0.055664
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135934 3.698953
2 0.708910 19.290423
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135910 3.698309
2 0.708681 19.284199
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135911 3.698326
2 0.708688 19.284387
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.621940398603414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8548 %
Double Excitation Contribution : 11.1452 %
||T1||/||T2|| : 2.8236
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 | | 0.935703 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.289581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.188526
Printed all double excitations greater than 0.066769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7170 %
Double Excitation Contribution : 92.2830 %
||T1||/||T2|| : 0.2892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.077005 |
| 5 7 | 1 1 | 55 | | 0.256138 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.055559
Printed all double excitations greater than 0.192128
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137458 3.740416
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137454 3.740321
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.193174342297823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2533 %
Double Excitation Contribution : 10.7467 %
||T1||/||T2|| : 2.8819
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 | | 0.937843 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.283241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.188948
Printed all double excitations greater than 0.065564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.911128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0969583111 2.6383698568
2 0.6395203400 17.4022336805
3 0.9064477429 24.6656977971
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.233670306663896
@@ 3 2 -198.691108277853118
@@ 3 3 -198.424180874949968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6356 %
Double Excitation Contribution (+/-): 0.1946 % / 2.1698 %
||T1||/||T2|| : 6.4261
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 | | 0.978746 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.117897 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6350 %
Double Excitation Contribution (+/-): 2.7337 % / 81.6313 %
||T1||/||T2|| : 0.4305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.139974 |
| 1 3 | 4 1 | 28 | | -0.092548 |
| 5 7 | 1 1 | 55 | | 0.346803 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.873724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.079082
Printed all double excitations greater than 0.183701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4955 %
Double Excitation Contribution (+/-): 0.3698 % / 2.1347 %
||T1||/||T2|| : 6.2393
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 | | 0.589150 |
| 5 7 | 2 1 | 56 | | 0.780812 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.070907 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.046128 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040589 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.032731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031651
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.906448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096966 2.638580
2 0.639683 17.406672
3 0.906441 24.665520
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.424187420159512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6364 %
Double Excitation Contribution (+/-): 0.1946 % / 2.1690 %
||T1||/||T2|| : 6.4271
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 | | 0.978751 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.117867 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6356 %
Double Excitation Contribution (+/-): 2.7342 % / 81.6303 %
||T1||/||T2|| : 0.4305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.140018 |
| 1 3 | 4 1 | 28 | | -0.092567 |
| 5 7 | 1 1 | 55 | | 0.346783 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.873708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.079084
Printed all double excitations greater than 0.183700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4955 %
Double Excitation Contribution (+/-): 0.3698 % / 2.1347 %
||T1||/||T2|| : 6.2392
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 | | 0.589151 |
| 5 7 | 2 1 | 56 | | 0.780813 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.070907 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.046128 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040588 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.032731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031651
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.639683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097573 2.655100
2 0.648273 17.640395
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097562 2.654785
2 0.648014 17.633365
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097562 2.654790
2 0.648022 17.633569
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.682606876209945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6812 %
Double Excitation Contribution (+/-): 0.1937 % / 2.1251 %
||T1||/||T2|| : 6.4904
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 | | 0.979006 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.116327 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6932 %
Double Excitation Contribution (+/-): 2.7465 % / 81.5604 %
||T1||/||T2|| : 0.4314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.142968 |
| 1 3 | 4 1 | 28 | | -0.093062 |
| 5 7 | 1 1 | 55 | | 0.345510 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.872462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.079229
Printed all double excitations greater than 0.183638
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098678 2.685167
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098678 2.685162
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.231950713545586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7552 %
Double Excitation Contribution (+/-): 0.1923 % / 2.0526 %
||T1||/||T2|| : 6.5990
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 | | 0.979429 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.113728 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029966
*******************************************************************************
--------------------------
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= 1.083929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2747107745 7.4752604316
2 0.6828129614 18.5802858363
3 1.0596178198 28.8336676094
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.055917843301046
@@ 4 2 -198.647815656400553
@@ 4 3 -198.271010798039327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0411 %
Double Excitation Contribution : 99.9589 %
||T1||/||T2|| : 0.0203
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 | | 0.006659 |
| 3 2 | 1 1 | 10 | | 0.006659 |
| 6 7 | 1 1 | 37 | | -0.011243 |
| 7 6 | 1 1 | 30 | | -0.011243 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.881195 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.445188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.004054
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1289 %
Double Excitation Contribution : 99.8711 %
||T1||/||T2|| : 0.0359
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 | | 0.021947 |
| 3 2 | 1 1 | 10 | | 0.021947 |
| 6 7 | 1 1 | 37 | | 0.010319 |
| 7 6 | 1 1 | 30 | | 0.010319 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.440478 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.876115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.007181
Printed all double excitations greater than 0.199871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2163 %
Double Excitation Contribution : 98.7837 %
||T1||/||T2|| : 0.1110
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 | | 0.069406 |
| 3 2 | 1 1 | 10 | | -0.069406 |
| 6 7 | 1 1 | 37 | | 0.035170 |
| 7 6 | 1 1 | 30 | | -0.035170 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.466356 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.466356 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.497367 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.497367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.022057
Printed all double excitations greater than 0.198780
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= 1.059618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275558 7.498325
2 0.684772 18.633593
3 1.060329 28.853025
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= 1.060329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275534 7.497655
2 0.684715 18.632046
3 1.060309 28.852468
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.270319900208449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0413 %
Double Excitation Contribution : 99.9587 %
||T1||/||T2|| : 0.0203
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 | | 0.006675 |
| 3 2 | 1 1 | 10 | | 0.006675 |
| 6 7 | 1 1 | 37 | | -0.011270 |
| 7 6 | 1 1 | 30 | | -0.011270 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.880722 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.446086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.004063
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1309 %
Double Excitation Contribution : 99.8691 %
||T1||/||T2|| : 0.0362
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 | | 0.022110 |
| 3 2 | 1 1 | 10 | | 0.022110 |
| 6 7 | 1 1 | 37 | | 0.010438 |
| 7 6 | 1 1 | 30 | | 0.010438 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.441245 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.875551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.007235
Printed all double excitations greater than 0.199869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3065 %
Double Excitation Contribution : 98.6935 %
||T1||/||T2|| : 0.1151
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 | | 0.071933 |
| 3 2 | 1 1 | 10 | | -0.071933 |
| 6 7 | 1 1 | 37 | | 0.036473 |
| 7 6 | 1 1 | 30 | | -0.036473 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.466324 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.466324 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.496948 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.496948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.022861
Printed all double excitations greater than 0.198689
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= 0.684715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287320 7.818368
2 0.710988 19.346961
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= 0.710988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286566 7.797860
2 0.709361 19.302706
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= 0.709361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286613 7.799138
2 0.709463 19.305466
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= 0.709463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286610 7.799058
2 0.709456 19.305293
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.621172129147141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0435 %
Double Excitation Contribution : 99.9565 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.006964 |
| 3 2 | 1 1 | 10 | | 0.006964 |
| 6 7 | 1 1 | 37 | | -0.011584 |
| 7 6 | 1 1 | 30 | | -0.011584 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.874888 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.456957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.004171
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1609 %
Double Excitation Contribution : 99.8391 %
||T1||/||T2|| : 0.0401
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 | | 0.024468 |
| 3 2 | 1 1 | 10 | | 0.024468 |
| 6 7 | 1 1 | 37 | | 0.012129 |
| 7 6 | 1 1 | 30 | | 0.012129 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.450368 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.868545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.008023
Printed all double excitations greater than 0.199839
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297715 8.101239
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297448 8.093981
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297455 8.094156
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.033173848827516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0457 %
Double Excitation Contribution : 99.9543 %
||T1||/||T2|| : 0.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.007224 |
| 3 2 | 1 1 | 10 | | 0.007224 |
| 6 7 | 1 1 | 37 | | -0.011880 |
| 7 6 | 1 1 | 30 | | -0.011880 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.870042 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.465748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.004273
Printed all double excitations greater than 0.199954
*******************************************************************************
--------------------------
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= 1.047475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591811941 7.0526790539
2 0.6071110755 16.5203327331
3 1.0437239468 28.4011733242
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.071447423657617
@@ 4 2 -198.723517542320565
@@ 4 3 -198.286904671054145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1548 %
Double Excitation Contribution (+/-): 0.0837 % / 99.7615 %
||T1||/||T2|| : 0.0394
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 | | -0.011122 |
| 3 2 | 1 1 | 10 | | 0.011122 |
| 6 7 | 1 1 | 37 | | 0.022557 |
| 7 6 | 1 1 | 30 | | -0.022557 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.915222 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.366888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.007869
Printed all double excitations greater than 0.199845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3856 %
Double Excitation Contribution (+/-): 0.0921 % / 99.5223 %
||T1||/||T2|| : 0.0622
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 | | -0.038987 |
| 3 2 | 1 1 | 10 | | 0.038987 |
| 6 7 | 1 1 | 37 | | -0.014273 |
| 7 6 | 1 1 | 30 | | 0.014273 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.361899 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.910405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.012420
Printed all double excitations greater than 0.199614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4770 %
Double Excitation Contribution (+/-): 0.5340 % / 1.9890 %
||T1||/||T2|| : 6.2158
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 | | 0.605140 |
| 3 2 | 1 1 | 10 | | 0.605140 |
| 6 7 | 1 1 | 37 | | 0.346032 |
| 7 6 | 1 1 | 30 | | 0.346032 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.044833 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.044833 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.062131 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.062131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.031768
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.043724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259329 7.056696
2 0.607405 16.528340
3 1.043717 28.400991
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.286911356133885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1549 %
Double Excitation Contribution (+/-): 0.0837 % / 99.7613 %
||T1||/||T2|| : 0.0394
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 | | -0.011131 |
| 3 2 | 1 1 | 10 | | 0.011131 |
| 6 7 | 1 1 | 37 | | 0.022565 |
| 7 6 | 1 1 | 30 | | -0.022565 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.915127 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.367118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.007872
Printed all double excitations greater than 0.199845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3861 %
Double Excitation Contribution (+/-): 0.0921 % / 99.5218 %
||T1||/||T2|| : 0.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.039011 |
| 3 2 | 1 1 | 10 | | 0.039011 |
| 6 7 | 1 1 | 37 | | -0.014291 |
| 7 6 | 1 1 | 30 | | 0.014291 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.362114 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.910298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.012427
Printed all double excitations greater than 0.199614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4770 %
Double Excitation Contribution (+/-): 0.5340 % / 1.9890 %
||T1||/||T2|| : 6.2158
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 | | 0.605140 |
| 3 2 | 1 1 | 10 | | 0.605140 |
| 6 7 | 1 1 | 37 | | 0.346032 |
| 7 6 | 1 1 | 30 | | 0.346032 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.044833 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.044833 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.062131 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.062131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.031768
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= 0.607405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274385 7.466383
2 0.636933 17.331837
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= 0.636933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273478 7.441709
2 0.635191 17.284433
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= 0.635191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273531 7.443169
2 0.635295 17.287247
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= 0.635295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273528 7.443083
2 0.635289 17.287080
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.695340088855659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1656 %
Double Excitation Contribution (+/-): 0.0830 % / 99.7514 %
||T1||/||T2|| : 0.0407
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 | | -0.011764 |
| 3 2 | 1 1 | 10 | | 0.011764 |
| 6 7 | 1 1 | 37 | | 0.023396 |
| 7 6 | 1 1 | 30 | | -0.023396 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.906426 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.387214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.008139
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4790 %
Double Excitation Contribution (+/-): 0.0917 % / 99.4293 %
||T1||/||T2|| : 0.0694
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 | | -0.043262 |
| 3 2 | 1 1 | 10 | | 0.043262 |
| 6 7 | 1 1 | 37 | | -0.017589 |
| 7 6 | 1 1 | 30 | | 0.017589 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.380105 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.900082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.013842
Printed all double excitations greater than 0.199520
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283775 7.721924
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283509 7.714665
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283516 7.714855
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.047112911358624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1731 %
Double Excitation Contribution (+/-): 0.0826 % / 99.7444 %
||T1||/||T2|| : 0.0416
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 | | -0.012197 |
| 3 2 | 1 1 | 10 | | 0.012197 |
| 6 7 | 1 1 | 37 | | 0.023954 |
| 7 6 | 1 1 | 30 | | -0.023954 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.901046 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.399069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.008320
Printed all double excitations greater than 0.199827
*******************************************************************************
--------------------------
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= 0.936824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5130264015 13.9601585212
2 0.6527541581 17.7623441902
3 0.7190520533 19.5664016890
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.817602216298667
@@ 5 2 -198.677874459722631
@@ 5 3 -198.611576564517605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3211 %
Double Excitation Contribution : 7.6789 %
||T1||/||T2|| : 3.4674
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 | | 0.920021 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.123289 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.129632 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.129632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1390 %
Double Excitation Contribution : 99.8610 %
||T1||/||T2|| : 0.0373
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 | | 0.021697 |
| 3 7 | 1 1 | 90 | | -0.021697 |
| 6 2 | 1 1 | 43 | | 0.012895 |
| 7 3 | 1 1 | 50 | | -0.012895 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.692043 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.692043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.007457
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3626 %
Double Excitation Contribution : 94.6374 %
||T1||/||T2|| : 0.2380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.168951 |
| 5 1 | 1 3 | 29 | | 0.154302 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.661054 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.661054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.046314
Printed all double excitations greater than 0.194564
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515745 14.034143
2 0.668500 18.190821
3 0.732564 19.934082
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.732564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515590 14.029914
2 0.667592 18.166090
3 0.731783 19.912839
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.731783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515598 14.030145
2 0.667644 18.167531
3 0.731829 19.914075
Converged root to diff. -0.000045 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.598799818566761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5672 %
Double Excitation Contribution : 7.4328 %
||T1||/||T2|| : 3.5290
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 | | 0.920262 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124236 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.124114 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.124114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.192424
Printed all double excitations greater than 0.054526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1592 %
Double Excitation Contribution : 99.8408 %
||T1||/||T2|| : 0.0399
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 | | 0.023497 |
| 3 7 | 1 1 | 90 | | -0.023497 |
| 6 2 | 1 1 | 43 | | 0.013581 |
| 7 3 | 1 1 | 50 | | -0.013581 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691154 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.007980
Printed all double excitations greater than 0.199841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2047 %
Double Excitation Contribution : 94.7953 %
||T1||/||T2|| : 0.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.173327 |
| 5 1 | 1 3 | 29 | | 0.143993 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.660923 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.660923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.045627
Printed all double excitations greater than 0.194726
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= 0.667644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516320 14.049771
2 0.671886 18.282945
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= 0.671886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516273 14.048514
2 0.671611 18.275460
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= 0.671611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516276 14.048592
2 0.671629 18.275948
Converged root to diff. -0.000018 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.658999884320707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6307 %
Double Excitation Contribution : 7.3693 %
||T1||/||T2|| : 3.5454
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 | | 0.920313 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124461 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.122664 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.122664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192490
Printed all double excitations greater than 0.054293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1651 %
Double Excitation Contribution : 99.8349 %
||T1||/||T2|| : 0.0407
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 | | 0.023994 |
| 3 7 | 1 1 | 90 | | -0.023994 |
| 6 2 | 1 1 | 43 | | 0.013779 |
| 7 3 | 1 1 | 50 | | -0.013779 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.690906 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.690906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.008126
Printed all double excitations greater than 0.199835
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517887 14.092432
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517872 14.092026
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.812756174251348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7661 %
Double Excitation Contribution : 7.2339 %
||T1||/||T2|| : 3.5810
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 | | 0.920362 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124937 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.119513 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.119513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.192630
Printed all double excitations greater than 0.053792
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.468544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2066454961 5.6231099893
2 0.3294791243 8.9655830411
3 0.3317026102 9.0260871698
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.123983121718794
@@ 5 2 -199.001149493482160
@@ 5 3 -198.998926007596538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4110 %
Double Excitation Contribution (+/-): 0.1156 % / 0.4735 %
||T1||/||T2|| : 12.9910
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 | | 0.985436 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003782 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010119 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011782 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010052 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006255 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003953 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004043 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008863 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008863 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003207 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003147 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003236 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013814 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003425 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012700 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005251 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006080 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006080 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008669 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005175 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003363 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003363 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011563 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011000 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005096 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003072 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006533 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004224 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003369 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004642 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005146 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006371 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003225 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003714 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004094 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007241 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004094 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007241 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004642 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003942 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005146 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006371 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003225 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003714 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005410 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009383 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005723 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004088 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003180 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003484 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005723 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004088 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003180 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003484 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004246 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003552 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004602 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004923 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006587 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004120 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005435 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004353 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004258 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003164 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006760 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008996 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004923 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006587 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004120 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005435 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004353 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004258 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003164 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006760 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008996 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008390 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003200 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003200 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004825 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004300 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009850 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004738 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003721 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011841 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004166 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004753 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004966 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003813 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003200 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008390 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003200 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004825 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004300 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009850 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004738 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003721 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011841 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004166 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004753 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004966 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2159 %
Double Excitation Contribution (+/-): 0.0792 % / 99.7049 %
||T1||/||T2|| : 0.0465
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 | | -0.025601 |
| 3 7 | 1 1 | 90 | | 0.025601 |
| 6 2 | 1 1 | 43 | | 0.016721 |
| 7 3 | 1 1 | 50 | | -0.016721 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697646 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.009294
Printed all double excitations greater than 0.199784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6656 %
Double Excitation Contribution (+/-): 0.0779 % / 99.2565 %
||T1||/||T2|| : 0.0819
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 | | -0.025480 |
| 3 7 | 1 1 | 90 | | -0.025480 |
| 5 1 | 1 3 | 29 | | -0.065069 |
| 6 2 | 1 1 | 43 | | 0.016888 |
| 7 3 | 1 1 | 50 | | 0.016888 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696012 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.016316
Printed all double excitations greater than 0.199333
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206844 5.628521
2 0.332477 9.047156
3 0.334685 9.107243
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206841 5.628431
2 0.332413 9.045427
3 0.334622 9.105524
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.996006770269673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4133 %
Double Excitation Contribution (+/-): 0.1154 % / 0.4713 %
||T1||/||T2|| : 13.0166
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 | | 0.985442 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003781 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010100 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011760 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010045 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006251 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003950 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004042 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008859 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008859 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003203 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003146 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003238 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013800 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003418 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012665 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005238 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006067 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006067 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008663 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005169 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003358 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003358 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011546 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010994 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005094 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006522 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004218 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003365 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004628 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005134 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006358 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003220 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003709 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004095 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007236 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004095 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007236 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004628 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003938 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005134 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006358 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003220 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003709 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005411 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009363 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005726 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004084 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003184 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003488 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005726 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004084 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003184 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003488 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004247 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003555 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004603 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004915 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006584 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004118 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005438 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004357 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004256 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003163 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006751 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008985 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004915 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006584 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004118 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005438 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004357 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004256 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003163 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006751 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008985 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008375 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003199 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003199 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004818 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004296 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009831 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004728 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003719 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011572 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004120 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004739 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004963 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003811 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003199 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008375 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003199 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004818 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004296 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009831 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004728 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003719 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011572 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004120 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004739 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004963 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.003064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2194 %
Double Excitation Contribution (+/-): 0.0790 % / 99.7016 %
||T1||/||T2|| : 0.0469
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 | | -0.025856 |
| 3 7 | 1 1 | 90 | | 0.025856 |
| 6 2 | 1 1 | 43 | | 0.016831 |
| 7 3 | 1 1 | 50 | | -0.016831 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697619 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.009367
Printed all double excitations greater than 0.199781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6523 %
Double Excitation Contribution (+/-): 0.0777 % / 99.2700 %
||T1||/||T2|| : 0.0810
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 | | -0.025758 |
| 3 7 | 1 1 | 90 | | -0.025758 |
| 5 1 | 1 3 | 29 | | -0.063758 |
| 6 2 | 1 1 | 43 | | 0.016984 |
| 7 3 | 1 1 | 50 | | 0.016984 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696044 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.016154
Printed all double excitations greater than 0.199347
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= 0.332413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206844 5.628498
2 0.332462 9.046744
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.998166882585622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4133 %
Double Excitation Contribution (+/-): 0.1154 % / 0.4713 %
||T1||/||T2|| : 13.0166
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 | | 0.985442 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003781 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010100 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011760 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010045 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006251 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003950 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004042 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008859 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008859 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003203 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003146 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003238 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013800 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003418 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012665 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005238 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006067 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006067 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008663 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005169 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003358 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003358 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011546 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010994 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005094 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006522 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004218 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003365 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004628 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005134 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006358 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003220 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003709 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004095 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007236 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004095 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007236 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004628 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003938 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005134 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006358 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003220 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003709 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005411 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009363 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005726 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004084 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003184 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003488 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005726 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004084 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003184 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003488 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004247 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003555 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004603 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004915 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006584 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004118 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005438 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004357 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004256 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003163 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006751 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008985 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004915 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006584 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004118 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005438 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004357 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004256 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003163 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006751 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008985 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008375 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003199 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003199 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004818 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004296 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009831 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004728 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003719 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011572 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004120 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004739 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004963 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003811 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003199 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008375 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003199 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004818 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004296 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009831 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004728 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003719 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011572 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004120 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004739 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004963 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.003064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2194 %
Double Excitation Contribution (+/-): 0.0790 % / 99.7016 %
||T1||/||T2|| : 0.0469
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 | | -0.025856 |
| 3 7 | 1 1 | 90 | | 0.025856 |
| 6 2 | 1 1 | 43 | | 0.016831 |
| 7 3 | 1 1 | 50 | | -0.016831 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697619 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.009367
Printed all double excitations greater than 0.199781
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207013 5.633120
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207013 5.633115
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.123615427727771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4145 %
Double Excitation Contribution (+/-): 0.1153 % / 0.4702 %
||T1||/||T2|| : 13.0309
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 | | 0.985442 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003780 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010083 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011741 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010038 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006248 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003947 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004041 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008852 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008852 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003199 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003145 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003240 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013788 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003411 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012628 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005229 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006057 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006057 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008654 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005164 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003354 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003354 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011531 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010989 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005091 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006511 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004215 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003363 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004616 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005125 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006348 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003215 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003705 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004094 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007234 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004094 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007234 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004616 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003934 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005125 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006348 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003215 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003705 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005412 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009347 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005725 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004079 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005237 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003188 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003491 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005725 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004079 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005237 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003188 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003491 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004248 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003558 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004604 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004907 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006582 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004116 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005442 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004361 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004255 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003162 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006742 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008978 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004907 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006582 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004116 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005442 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004361 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004255 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003162 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006742 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008978 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003314 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003314 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008354 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003198 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003198 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004814 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004293 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009805 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004720 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003174 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003718 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011508 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004097 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004729 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004958 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003809 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003314 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003314 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003198 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008354 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003198 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004814 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004293 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009805 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004720 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003174 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003718 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011508 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004097 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004729 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004958 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003061
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.876485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159688372 5.8768110068
2 0.6210775834 16.9003807461
3 0.8740148532 23.7831539751
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.114659780593030
@@ 6 2 -198.709551034404086
@@ 6 3 -198.456613764623484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1636 %
Double Excitation Contribution : 22.8364 %
||T1||/||T2|| : 1.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.872166 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.442815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.175686
Printed all double excitations greater than 0.095575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0736 %
Double Excitation Contribution : 81.9264 %
||T1||/||T2|| : 0.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.409336 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.867322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.085026
Printed all double excitations greater than 0.181026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3002 %
Double Excitation Contribution : 7.6998 %
||T1||/||T2|| : 3.4623
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 | | 0.950153 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.165495 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.069221 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060860 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056550 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.056204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192146
Printed all double excitations greater than 0.055497
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.874015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215983 5.877186
2 0.621155 16.902485
3 0.874009 23.782988
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.456619859436046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1700 %
Double Excitation Contribution : 22.8300 %
||T1||/||T2|| : 1.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.872202 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.442741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.175693
Printed all double excitations greater than 0.095561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0706 %
Double Excitation Contribution : 81.9294 %
||T1||/||T2|| : 0.4696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.409300 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.867339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.085019
Printed all double excitations greater than 0.181030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3002 %
Double Excitation Contribution : 7.6998 %
||T1||/||T2|| : 3.4623
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 | | 0.950153 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.165495 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.069221 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060860 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056550 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.056204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192146
Printed all double excitations greater than 0.055497
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= 0.621155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217354 5.914498
2 0.628462 17.101322
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= 0.628462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217315 5.913440
2 0.628265 17.095960
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= 0.628265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217316 5.913467
2 0.628270 17.096107
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.702358223117585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7905 %
Double Excitation Contribution : 22.2095 %
||T1||/||T2|| : 1.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.875740 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.435897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.176398
Printed all double excitations greater than 0.094254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7996 %
Double Excitation Contribution : 82.2004 %
||T1||/||T2|| : 0.4653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.405549 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.868333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.084379
Printed all double excitations greater than 0.181329
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219280 5.966908
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219271 5.966679
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.111357203968197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6328 %
Double Excitation Contribution : 21.3672 %
||T1||/||T2|| : 1.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.880518 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.426441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.177350
Printed all double excitations greater than 0.092449
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.851381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2014484885 5.4816922191
2 0.5371438303 14.6164271430
3 0.8492339290 23.1088307259
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.129180129305666
@@ 6 2 -198.793484787479173
@@ 6 3 -198.481394688814305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2999 %
Double Excitation Contribution (+/-): 0.1449 % / 4.5552 %
||T1||/||T2|| : 4.5029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.967492 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.193940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1039 %
Double Excitation Contribution (+/-): 1.8528 % / 64.0433 %
||T1||/||T2|| : 0.7194
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 | | -0.143909 |
| 5 2 | 1 1 | 22 | | 0.550076 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.769565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.116797
Printed all double excitations greater than 0.162353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5536 %
Double Excitation Contribution (+/-): 0.6140 % / 1.8325 %
||T1||/||T2|| : 6.3147
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 | | 0.962709 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.079405 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057183 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.035954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031282
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.849234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201452 5.481798
2 0.537214 14.618336
3 0.849224 23.108566
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.481404431830782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3012 %
Double Excitation Contribution (+/-): 0.1450 % / 4.5538 %
||T1||/||T2|| : 4.5036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.967498 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.193904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195245
Printed all double excitations greater than 0.043353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1021 %
Double Excitation Contribution (+/-): 1.8528 % / 64.0450 %
||T1||/||T2|| : 0.7194
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 | | -0.143910 |
| 5 2 | 1 1 | 22 | | 0.550060 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.769576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.116794
Printed all double excitations greater than 0.162355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5536 %
Double Excitation Contribution (+/-): 0.6140 % / 1.8325 %
||T1||/||T2|| : 6.3147
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 | | 0.962709 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.079405 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057183 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.035954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031282
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= 0.537214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202609 5.513267
2 0.546893 14.881729
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= 0.546893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202583 5.512575
2 0.546617 14.874216
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= 0.546617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202584 5.512588
2 0.546625 14.874424
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.784003575301199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5014 %
Double Excitation Contribution (+/-): 0.1451 % / 4.3535 %
||T1||/||T2|| : 4.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.968562 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.188898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6455 %
Double Excitation Contribution (+/-): 1.8649 % / 64.4896 %
||T1||/||T2|| : 0.7121
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 | | -0.147590 |
| 5 2 | 1 1 | 22 | | 0.544506 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.771690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.116010
Printed all double excitations greater than 0.162917
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203712 5.543299
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203713 5.543308
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.126915800750169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6806 %
Double Excitation Contribution (+/-): 0.1455 % / 4.1740 %
||T1||/||T2|| : 4.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.969511 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.184292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041566
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.876485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159688372 5.8768110068
2 0.6210775834 16.9003807461
3 0.8740148532 23.7831539751
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.114659780593030
@@ 7 2 -198.709551034404086
@@ 7 3 -198.456613764623484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1636 %
Double Excitation Contribution : 22.8364 %
||T1||/||T2|| : 1.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.872166 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.442815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.175686
Printed all double excitations greater than 0.095575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0736 %
Double Excitation Contribution : 81.9264 %
||T1||/||T2|| : 0.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.409336 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.867322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.085026
Printed all double excitations greater than 0.181026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3002 %
Double Excitation Contribution : 7.6998 %
||T1||/||T2|| : 3.4623
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 | | 0.950153 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.165495 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.069221 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060860 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.056204 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192146
Printed all double excitations greater than 0.055497
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.874015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215983 5.877186
2 0.621155 16.902485
3 0.874009 23.782988
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.456619859436046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1700 %
Double Excitation Contribution : 22.8300 %
||T1||/||T2|| : 1.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.872202 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.442741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.175693
Printed all double excitations greater than 0.095561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0706 %
Double Excitation Contribution : 81.9294 %
||T1||/||T2|| : 0.4696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.409300 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.867339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.085019
Printed all double excitations greater than 0.181030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3002 %
Double Excitation Contribution : 7.6998 %
||T1||/||T2|| : 3.4623
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 | | 0.950153 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.165495 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.069221 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060860 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.056204 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192146
Printed all double excitations greater than 0.055497
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= 0.621155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217354 5.914498
2 0.628462 17.101322
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= 0.628462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217315 5.913440
2 0.628265 17.095960
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= 0.628265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217316 5.913467
2 0.628270 17.096107
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.702358223117557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7905 %
Double Excitation Contribution : 22.2095 %
||T1||/||T2|| : 1.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.875740 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.435897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.176398
Printed all double excitations greater than 0.094254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7996 %
Double Excitation Contribution : 82.2004 %
||T1||/||T2|| : 0.4653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.405549 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.868333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.084379
Printed all double excitations greater than 0.181329
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219280 5.966908
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219271 5.966679
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.111357203968197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6328 %
Double Excitation Contribution : 21.3672 %
||T1||/||T2|| : 1.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.880518 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.426441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.177350
Printed all double excitations greater than 0.092449
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.851381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2014484885 5.4816922191
2 0.5371438303 14.6164271430
3 0.8492339290 23.1088307259
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.129180129305666
@@ 7 2 -198.793484787479144
@@ 7 3 -198.481394688814305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2999 %
Double Excitation Contribution (+/-): 0.1449 % / 4.5552 %
||T1||/||T2|| : 4.5029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.967492 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.193940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1039 %
Double Excitation Contribution (+/-): 1.8528 % / 64.0433 %
||T1||/||T2|| : 0.7194
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 | | -0.143909 |
| 5 3 | 1 1 | 25 | | 0.550076 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.769565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.116797
Printed all double excitations greater than 0.162353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5536 %
Double Excitation Contribution (+/-): 0.6140 % / 1.8325 %
||T1||/||T2|| : 6.3147
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 | | 0.962709 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.079405 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057183 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.035954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031282
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.849234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201452 5.481798
2 0.537214 14.618336
3 0.849224 23.108566
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.481404431830754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3012 %
Double Excitation Contribution (+/-): 0.1450 % / 4.5538 %
||T1||/||T2|| : 4.5036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.967498 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.193904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195245
Printed all double excitations greater than 0.043353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1021 %
Double Excitation Contribution (+/-): 1.8528 % / 64.0450 %
||T1||/||T2|| : 0.7194
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 | | -0.143910 |
| 5 3 | 1 1 | 25 | | 0.550060 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.769576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.116794
Printed all double excitations greater than 0.162355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5536 %
Double Excitation Contribution (+/-): 0.6140 % / 1.8325 %
||T1||/||T2|| : 6.3147
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 | | 0.962709 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.079405 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057183 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.035954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031282
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= 0.537214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202609 5.513267
2 0.546893 14.881729
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= 0.546893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202583 5.512575
2 0.546617 14.874216
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= 0.546617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202584 5.512588
2 0.546625 14.874424
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.784003575301199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5014 %
Double Excitation Contribution (+/-): 0.1451 % / 4.3535 %
||T1||/||T2|| : 4.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.968562 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.188898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6455 %
Double Excitation Contribution (+/-): 1.8649 % / 64.4896 %
||T1||/||T2|| : 0.7121
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 | | -0.147590 |
| 5 3 | 1 1 | 25 | | 0.544506 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.771690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.116010
Printed all double excitations greater than 0.162917
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203712 5.543299
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203713 5.543308
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.126915800750169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6806 %
Double Excitation Contribution (+/-): 0.1455 % / 4.1740 %
||T1||/||T2|| : 4.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.969511 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.184292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041566
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.991560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3136692213 8.5353736955
2 0.6483887442 17.6435552353
3 0.9893647251 26.9219836572
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.016959396509833
@@ 8 2 -198.682239873625434
@@ 8 3 -198.341263892751670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0495 %
Double Excitation Contribution : 99.9505 %
||T1||/||T2|| : 0.0223
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 | | 0.012088 |
| 3 6 | 1 1 | 30 | | -0.012088 |
| 6 3 | 1 1 | 17 | | -0.008185 |
| 7 2 | 1 1 | 10 | | 0.008185 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698577 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.004451
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1336 %
Double Excitation Contribution : 99.8664 %
||T1||/||T2|| : 0.0366
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 | | 0.021194 |
| 3 6 | 1 1 | 30 | | 0.021194 |
| 6 3 | 1 1 | 17 | | 0.012698 |
| 7 2 | 1 1 | 10 | | 0.012698 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692302 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.692302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.007311
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3287 %
Double Excitation Contribution : 6.6713 %
||T1||/||T2|| : 3.7403
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 | | -0.676181 |
| 3 6 | 1 1 | 30 | | 0.676180 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.119696 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.119696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193214
Printed all double excitations greater than 0.051658
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.989365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313730 8.537038
2 0.648567 17.648412
3 0.989360 26.921863
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.341268315993858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0495 %
Double Excitation Contribution : 99.9505 %
||T1||/||T2|| : 0.0223
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 | | 0.012091 |
| 3 6 | 1 1 | 30 | | -0.012091 |
| 6 3 | 1 1 | 17 | | -0.008185 |
| 7 2 | 1 1 | 10 | | 0.008185 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698577 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.004451
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1337 %
Double Excitation Contribution : 99.8663 %
||T1||/||T2|| : 0.0366
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 | | 0.021203 |
| 3 6 | 1 1 | 30 | | 0.021203 |
| 6 3 | 1 1 | 17 | | 0.012698 |
| 7 2 | 1 1 | 10 | | 0.012698 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692294 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.692294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.007314
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3287 %
Double Excitation Contribution : 6.6713 %
||T1||/||T2|| : 3.7403
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 | | -0.676181 |
| 3 6 | 1 1 | 30 | | 0.676180 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.119696 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.119696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193214
Printed all double excitations greater than 0.051658
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= 0.648567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322572 8.777637
2 0.673113 18.316346
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= 0.673113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321976 8.761399
2 0.671531 18.273298
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= 0.671531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322014 8.762451
2 0.671634 18.276095
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= 0.671634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322012 8.762382
2 0.671627 18.275913
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.659001170093120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0520 %
Double Excitation Contribution : 99.9480 %
||T1||/||T2|| : 0.0228
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 | | 0.012488 |
| 3 6 | 1 1 | 30 | | -0.012488 |
| 6 3 | 1 1 | 17 | | -0.008339 |
| 7 2 | 1 1 | 10 | | 0.008339 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698510 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.004562
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1651 %
Double Excitation Contribution : 99.8349 %
||T1||/||T2|| : 0.0407
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 | | 0.024003 |
| 3 6 | 1 1 | 30 | | 0.024003 |
| 6 3 | 1 1 | 17 | | 0.013772 |
| 7 2 | 1 1 | 10 | | 0.013772 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.690910 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.690910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.008127
Printed all double excitations greater than 0.199835
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330004 8.979864
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329832 8.975197
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329836 8.975298
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.000792490258135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0543 %
Double Excitation Contribution : 99.9457 %
||T1||/||T2|| : 0.0233
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 | | 0.012830 |
| 3 6 | 1 1 | 30 | | -0.012830 |
| 6 3 | 1 1 | 17 | | -0.008491 |
| 7 2 | 1 1 | 10 | | 0.008491 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698459 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.004661
Printed all double excitations greater than 0.199946
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.965566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3171735732 8.6307319613
2 0.5588994223 15.2084269144
3 0.9637579524 26.2251879279
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.013455044616563
@@ 8 2 -198.771729195522767
@@ 8 3 -198.366870665412904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2014 %
Double Excitation Contribution (+/-): 0.0803 % / 99.7183 %
||T1||/||T2|| : 0.0449
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 | | -0.024468 |
| 3 6 | 1 1 | 30 | | -0.024468 |
| 6 3 | 1 1 | 17 | | 0.016264 |
| 7 2 | 1 1 | 10 | | 0.016264 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697771 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.008975
Printed all double excitations greater than 0.199799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3523 %
Double Excitation Contribution (+/-): 0.0972 % / 99.5505 %
||T1||/||T2|| : 0.0595
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 | | -0.033004 |
| 3 6 | 1 1 | 30 | | 0.033004 |
| 6 3 | 1 1 | 17 | | -0.021589 |
| 7 2 | 1 1 | 10 | | 0.021589 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691709 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.691709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.011872
Printed all double excitations greater than 0.199647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7463 %
Double Excitation Contribution (+/-): 0.5322 % / 1.7215 %
||T1||/||T2|| : 6.5858
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 | | 0.684782 |
| 3 6 | 1 1 | 30 | | 0.684782 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.058569 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.058569 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040454 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030024
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= 0.963758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317223 8.632074
2 0.559051 15.212550
3 0.963751 26.225005
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.366877381153671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2014 %
Double Excitation Contribution (+/-): 0.0803 % / 99.7183 %
||T1||/||T2|| : 0.0449
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 | | -0.024473 |
| 3 6 | 1 1 | 30 | | -0.024473 |
| 6 3 | 1 1 | 17 | | 0.016263 |
| 7 2 | 1 1 | 10 | | 0.016263 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697771 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.008976
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3526 %
Double Excitation Contribution (+/-): 0.0972 % / 99.5503 %
||T1||/||T2|| : 0.0595
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 | | -0.033020 |
| 3 6 | 1 1 | 30 | | 0.033020 |
| 6 3 | 1 1 | 17 | | -0.021591 |
| 7 2 | 1 1 | 10 | | 0.021591 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691702 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.691702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.011875
Printed all double excitations greater than 0.199647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7463 %
Double Excitation Contribution (+/-): 0.5322 % / 1.7215 %
||T1||/||T2|| : 6.5858
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 | | 0.684782 |
| 3 6 | 1 1 | 30 | | 0.684782 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.058569 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.058569 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040454 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030024
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= 0.559051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327412 8.909345
2 0.588428 16.011940
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= 0.588428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326726 8.890669
2 0.586558 15.961052
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= 0.586558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326770 8.891859
2 0.586678 15.964310
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= 0.586678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326767 8.891783
2 0.586670 15.964102
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.743958661059622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2129 %
Double Excitation Contribution (+/-): 0.0794 % / 99.7077 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.025374 |
| 3 6 | 1 1 | 30 | | -0.025374 |
| 6 3 | 1 1 | 17 | | 0.016619 |
| 7 2 | 1 1 | 10 | | 0.016619 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697670 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.009228
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4417 %
Double Excitation Contribution (+/-): 0.0970 % / 99.4612 %
||T1||/||T2|| : 0.0666
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 | | -0.037859 |
| 3 6 | 1 1 | 30 | | 0.037859 |
| 6 3 | 1 1 | 17 | | -0.023681 |
| 7 2 | 1 1 | 10 | | 0.023681 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.689897 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.689897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.013293
Printed all double excitations greater than 0.199558
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332582 9.050024
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332459 9.046657
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332461 9.046729
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.998167444583771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2194 %
Double Excitation Contribution (+/-): 0.0790 % / 99.7016 %
||T1||/||T2|| : 0.0469
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 | | -0.025859 |
| 3 6 | 1 1 | 30 | | -0.025859 |
| 6 3 | 1 1 | 17 | | 0.016837 |
| 7 2 | 1 1 | 10 | | 0.016837 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697619 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.009369
Printed all double excitations greater than 0.199780
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7409257576
Total MP2 energy: -199.3065055426
Total CC2 energy: -199.3157453558
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9558985 | 26.01132 | 209795.471 | 89.82 |
| ^1Ag | 2 | 1.0737482 | 29.21817 | 235660.486 | 95.60 |
| ^1Ag | 3 | 1.0969272 | 29.84891 | 240747.683 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8721702 | 23.73296 | 191419.242 | 98.62 |
| ^3Ag | 2 | 0.9982887 | 27.16482 | 219099.042 | 99.02 |
| ^3Ag | 3 | 1.0480056 | 28.51768 | 230010.648 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1468162 | 3.99507 | 32222.438 | 95.03 |
| ^1B3u | 2 | 0.9356618 | 25.46065 | 205354.025 | 92.71 |
| ^1B3u | 3 | 0.9660174 | 26.28667 | 212016.310 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1025005 | 2.78918 | 22496.255 | 98.66 |
| ^3B3u | 2 | 0.9105011 | 24.77600 | 199831.900 | 98.49 |
| ^3B3u | 3 | 0.9453257 | 25.72362 | 207474.999 | 95.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1468162 | 3.99507 | 32222.438 | 95.03 |
| ^1B2u | 2 | 0.9356618 | 25.46065 | 205354.025 | 92.71 |
| ^1B2u | 3 | 0.9660174 | 26.28667 | 212016.310 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1025005 | 2.78918 | 22496.255 | 98.66 |
| ^3B2u | 2 | 0.9105011 | 24.77600 | 199831.900 | 98.49 |
| ^3B2u | 3 | 0.9453257 | 25.72362 | 207474.999 | 95.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0769005 | 29.30395 | 236352.342 | 93.96 |
| ^1B1g | 2 | 1.0787750 | 29.35496 | 236763.732 | 93.07 |
| ^1B1g | 3 | 1.1209655 | 30.50302 | 246023.479 | 93.53 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0480055 | 28.51768 | 230010.608 | 98.43 |
| ^3B1g | 2 | 1.0768748 | 29.30325 | 236346.697 | 97.40 |
| ^3B1g | 3 | 1.1096756 | 30.19581 | 243545.652 | 96.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5363116 | 14.59378 | 117706.785 | 96.83 |
| ^1B1u | 2 | 0.9769581 | 26.58438 | 214417.524 | 94.39 |
| ^1B1u | 3 | 1.0357869 | 28.18520 | 227328.951 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2154584 | 5.86292 | 47287.655 | 99.53 |
| ^3B1u | 2 | 0.9170778 | 24.95496 | 201275.301 | 98.44 |
| ^3B1u | 3 | 0.9536623 | 25.95047 | 209304.686 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2530146 | 6.88488 | 55530.291 | 93.57 |
| ^1B2g | 2 | 0.8578661 | 23.34372 | 188279.851 | 93.95 |
| ^1B2g | 3 | 1.0371130 | 28.22128 | 227620.001 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2195530 | 5.97434 | 48186.318 | 98.45 |
| ^3B2g | 2 | 0.8374011 | 22.78684 | 183788.292 | 97.82 |
| ^3B2g | 3 | 1.0232242 | 27.84335 | 224571.756 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2530146 | 6.88488 | 55530.291 | 93.57 |
| ^1B3g | 2 | 0.8578661 | 23.34372 | 188279.851 | 93.95 |
| ^1B3g | 3 | 1.0371130 | 28.22128 | 227620.001 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2195530 | 5.97434 | 48186.318 | 98.45 |
| ^3B3g | 2 | 0.8374011 | 22.78684 | 183788.292 | 97.82 |
| ^3B3g | 3 | 1.0232242 | 27.84335 | 224571.756 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9757856 | 26.55248 | 214160.186 | 94.60 |
| ^1Au | 2 | 0.9769589 | 26.58440 | 214417.696 | 94.39 |
| ^1Au | 3 | 1.2214600 | 33.23762 | 268079.484 | 92.76 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9536621 | 25.95047 | 209304.647 | 98.01 |
| ^3Au | 2 | 0.9762316 | 26.56461 | 214258.064 | 97.71 |
| ^3Au | 3 | 1.2056158 | 32.80647 | 264602.071 | 96.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3598468465
2 ^1Ag -198.2419971667
3 ^1Ag -198.2188181919
1 ^3Ag -198.4435751061
2 ^3Ag -198.3174566590
3 ^3Ag -198.2677397215
1 ^1B3u -199.1689291256
2 ^1B3u -198.3800835650
3 ^1B3u -198.3497279573
1 ^3B3u -199.2132448761
2 ^3B3u -198.4052442188
3 ^3B3u -198.3704196961
1 ^1B2u -199.1689291256
2 ^1B2u -198.3800835650
3 ^1B2u -198.3497279573
1 ^3B2u -199.2132448761
2 ^3B2u -198.4052442188
3 ^3B2u -198.3704196961
1 ^1B1g -198.2388448376
2 ^1B1g -198.2369704053
3 ^1B1g -198.1947798960
1 ^3B1g -198.2677399033
2 ^3B1g -198.2388705605
3 ^3B1g -198.2060697071
1 ^1B1u -198.7794337754
2 ^1B1u -198.3387872228
3 ^1B1u -198.2799584335
1 ^3B1u -199.1002869459
2 ^3B1u -198.3986675973
3 ^3B1u -198.3620830282
1 ^1B2g -199.0627307295
2 ^1B2g -198.4578792241
3 ^1B2g -198.2786323127
1 ^3B2g -199.0961923352
2 ^3B2g -198.4783442763
3 ^3B2g -198.2925211386
1 ^1B3g -199.0627307295
2 ^1B3g -198.4578792241
3 ^1B3g -198.2786323127
1 ^3B3g -199.0961923352
2 ^3B3g -198.4783442763
3 ^3B3g -198.2925211386
1 ^1Au -198.3399597416
2 ^1Au -198.3387864406
3 ^1Au -198.0942853392
1 ^3Au -198.3620832065
2 ^3Au -198.3395137779
3 ^3Au -198.1101296016
Total SCF energy: -198.7409257576
Total RSTAR energy: -199.3157453558
Total CCSD energy: -199.3097092885
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4438287 | 12.07719 | 97409.144 | 0.32 |
| ^1Ag | 2 | 0.8263555 | 22.48628 | 181364.062 | 45.84 |
| ^1Ag | 3 | 0.9934144 | 27.03218 | 218029.258 | 30.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8603149 | 23.41036 | 188817.300 | 97.99 |
| ^3Ag | 2 | 0.9924106 | 27.00487 | 217808.949 | 98.86 |
| ^3Ag | 3 | 1.0474786 | 28.50334 | 229894.974 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1411637 | 3.84126 | 30981.858 | 92.21 |
| ^1B3u | 2 | 0.8513025 | 23.16512 | 186839.301 | 7.32 |
| ^1B3u | 3 | 0.9504845 | 25.86400 | 208607.225 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0989169 | 2.69167 | 21709.752 | 98.31 |
| ^3B3u | 2 | 0.7926598 | 21.56937 | 173968.705 | 15.64 |
| ^3B3u | 3 | 0.9111279 | 24.79305 | 199969.466 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1411637 | 3.84126 | 30981.858 | 92.21 |
| ^1B2u | 2 | 0.8513025 | 23.16512 | 186839.301 | 7.32 |
| ^1B2u | 3 | 0.9504845 | 25.86400 | 208607.225 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0989169 | 2.69167 | 21709.752 | 98.31 |
| ^3B2u | 2 | 0.7926598 | 21.56937 | 173968.705 | 15.64 |
| ^3B2u | 3 | 0.9111279 | 24.79305 | 199969.466 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4383331 | 11.92765 | 96202.984 | 0.07 |
| ^1B1g | 2 | 0.9469964 | 25.76908 | 207841.674 | 1.52 |
| ^1B1g | 3 | 1.0839292 | 29.49521 | 237894.949 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4288124 | 11.66858 | 94113.443 | 0.28 |
| ^3B1g | 2 | 0.8680836 | 23.62176 | 190522.332 | 2.90 |
| ^3B1g | 3 | 1.0474755 | 28.50326 | 229894.287 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5334277 | 14.51531 | 117073.845 | 94.74 |
| ^1B1u | 2 | 0.9151825 | 24.90338 | 200859.338 | 3.36 |
| ^1B1u | 3 | 0.9368244 | 25.49229 | 205609.190 | 14.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2002414 | 5.44885 | 43947.908 | 99.48 |
| ^3B1u | 2 | 0.4667135 | 12.69992 | 102431.772 | 0.37 |
| ^3B1u | 3 | 0.4685436 | 12.74972 | 102833.441 | 0.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2337482 | 6.36061 | 51301.808 | 86.57 |
| ^1B2g | 2 | 0.7612373 | 20.71432 | 167072.264 | 12.64 |
| ^1B2g | 3 | 0.8764848 | 23.85037 | 192366.182 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2108379 | 5.73719 | 46273.566 | 97.44 |
| ^3B2g | 2 | 0.6864265 | 18.67862 | 150653.212 | 25.48 |
| ^3B2g | 3 | 0.8513807 | 23.16725 | 186856.456 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2337482 | 6.36061 | 51301.808 | 86.57 |
| ^1B3g | 2 | 0.7612373 | 20.71432 | 167072.264 | 12.64 |
| ^1B3g | 3 | 0.8764848 | 23.85037 | 192366.182 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2108379 | 5.73719 | 46273.566 | 97.44 |
| ^3B3g | 2 | 0.6864265 | 18.67862 | 150653.212 | 25.48 |
| ^3B3g | 3 | 0.8513807 | 23.16725 | 186856.456 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4642737 | 12.63353 | 101896.295 | 0.09 |
| ^1Au | 2 | 0.9151824 | 24.90338 | 200859.311 | 3.36 |
| ^1Au | 3 | 0.9915602 | 26.98173 | 217622.315 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4667132 | 12.69991 | 102431.714 | 0.37 |
| ^3Au | 2 | 0.8300088 | 22.58569 | 182165.871 | 3.68 |
| ^3Au | 3 | 0.9655664 | 26.27440 | 211917.326 | 98.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8658805683
2 ^1Ag -198.4833538124
3 ^1Ag -198.3162948835
1 ^3Ag -198.4493943601
2 ^3Ag -198.3172986882
3 ^3Ag -198.2622307057
1 ^1B3u -199.1685455541
2 ^1B3u -198.4584067860
3 ^1B3u -198.3592248272
1 ^3B3u -199.2107923813
2 ^3B3u -198.5170495378
3 ^3B3u -198.3985813510
1 ^1B2u -199.1685455541
2 ^1B2u -198.4584067860
3 ^1B2u -198.3592248272
1 ^3B2u -199.2107923813
2 ^3B2u -198.5170495378
3 ^3B2u -198.3985813510
1 ^1B1g -198.8713762371
2 ^1B1g -198.3627129338
3 ^1B1g -198.2257801372
1 ^3B1g -198.8808968848
2 ^3B1g -198.4416256635
3 ^3B1g -198.2622338353
1 ^1B1u -198.7762815951
2 ^1B1u -198.3945267997
3 ^1B1u -198.3728848770
1 ^3B1u -199.1094678859
2 ^3B1u -198.8429957911
3 ^3B1u -198.8411656510
1 ^1B2g -199.0759610515
2 ^1B2g -198.5484720361
3 ^1B2g -198.4332244647
1 ^3B2g -199.0988714046
2 ^3B2g -198.6232827399
3 ^3B2g -198.4583286244
1 ^1B3g -199.0759610515
2 ^1B3g -198.5484720361
3 ^1B3g -198.4332244647
1 ^3B3g -199.0988714046
2 ^3B3g -198.6232827399
3 ^3B3g -198.4583286244
1 ^1Au -198.8454356025
2 ^1Au -198.3945269217
3 ^1Au -198.3181490559
1 ^3Au -198.8429960555
2 ^3Au -198.4797005016
3 ^3Au -198.3441428974
Total SCF energy: -198.7409257576
Total RSTAR energy: -199.3097092885
Total CC3 energy: -199.3306286178
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2974546 | 8.09415 | 65283.736 | 0.09 |
| ^1Ag | 2 | 0.3066971 | 8.34565 | 67312.241 | 0.20 |
| ^1Ag | 3 | 0.7017717 | 19.09618 | 154021.094 | 19.41 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8567536 | 23.31345 | 188035.678 | 97.31 |
| ^3Ag | 2 | 0.9903358 | 26.94841 | 217353.580 | 98.23 |
| ^3Ag | 3 | 1.0437172 | 28.40099 | 229069.454 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1374543 | 3.74032 | 30167.726 | 89.25 |
| ^1B3u | 2 | 0.7086882 | 19.28439 | 155539.084 | 7.72 |
| ^1B3u | 3 | 0.9458407 | 25.73763 | 207588.039 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0986779 | 2.68516 | 21657.296 | 97.76 |
| ^3B3u | 2 | 0.6480217 | 17.63357 | 142224.332 | 15.69 |
| ^3B3u | 3 | 0.9064412 | 24.66552 | 198940.846 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1374543 | 3.74032 | 30167.726 | 89.25 |
| ^1B2u | 2 | 0.7086882 | 19.28439 | 155539.084 | 7.72 |
| ^1B2u | 3 | 0.9458407 | 25.73763 | 207588.039 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0986779 | 2.68516 | 21657.296 | 97.76 |
| ^3B2u | 2 | 0.6480217 | 17.63357 | 142224.332 | 15.69 |
| ^3B2u | 3 | 0.9064412 | 24.66552 | 198940.846 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2974548 | 8.09416 | 65283.775 | 0.05 |
| ^1B1g | 2 | 0.7094565 | 19.30529 | 155707.700 | 0.16 |
| ^1B1g | 3 | 1.0603087 | 28.85247 | 232710.863 | 1.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2835157 | 7.71485 | 62224.505 | 0.17 |
| ^3B1g | 2 | 0.6352885 | 17.28708 | 139429.714 | 0.48 |
| ^3B1g | 3 | 1.0437173 | 28.40099 | 229069.459 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5178724 | 14.09203 | 113659.863 | 92.77 |
| ^1B1u | 2 | 0.6716287 | 18.27595 | 147405.467 | 0.17 |
| ^1B1u | 3 | 0.7318288 | 19.91407 | 160617.854 | 5.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2070132 | 5.63312 | 45434.143 | 99.41 |
| ^3B1u | 2 | 0.3324617 | 9.04674 | 72966.916 | 0.22 |
| ^3B1u | 3 | 0.3346218 | 9.10552 | 73441.006 | 0.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2192714 | 5.96668 | 48124.512 | 78.63 |
| ^1B2g | 2 | 0.6282704 | 17.09611 | 137889.412 | 17.80 |
| ^1B2g | 3 | 0.8740088 | 23.78299 | 191822.748 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2037128 | 5.54331 | 44709.795 | 95.68 |
| ^3B2g | 2 | 0.5466250 | 14.87442 | 119970.329 | 33.65 |
| ^3B2g | 3 | 0.8492242 | 23.10857 | 186383.163 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2192714 | 5.96668 | 48124.512 | 78.63 |
| ^1B3g | 2 | 0.6282704 | 17.09611 | 137889.412 | 17.80 |
| ^1B3g | 3 | 0.8740088 | 23.78299 | 191822.748 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2037128 | 5.54331 | 44709.795 | 95.68 |
| ^3B3g | 2 | 0.5466250 | 14.87442 | 119970.329 | 33.65 |
| ^3B3g | 3 | 0.8492242 | 23.10857 | 186383.163 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3298361 | 8.97530 | 72390.662 | 0.05 |
| ^1Au | 2 | 0.6716274 | 18.27591 | 147405.185 | 0.17 |
| ^1Au | 3 | 0.9893603 | 26.92186 | 217139.486 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3324612 | 9.04673 | 72966.793 | 0.22 |
| ^3Au | 2 | 0.5866700 | 15.96410 | 128759.171 | 0.44 |
| ^3Au | 3 | 0.9637512 | 26.22501 | 211518.945 | 97.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0331740292
2 ^1Ag -199.0239314791
3 ^1Ag -198.6288568697
1 ^3Ag -198.4738750221
2 ^3Ag -198.3402928288
3 ^3Ag -198.2869113801
1 ^1B3u -199.1931743423
2 ^1B3u -198.6219403986
3 ^1B3u -198.3847879101
1 ^3B3u -199.2319507135
2 ^3B3u -198.6826068762
3 ^3B3u -198.4241874202
1 ^1B2u -199.1931743423
2 ^1B2u -198.6219403986
3 ^1B2u -198.3847879101
1 ^3B2u -199.2319507135
2 ^3B2u -198.6826068762
3 ^3B2u -198.4241874202
1 ^1B1g -199.0331738488
2 ^1B1g -198.6211721291
3 ^1B1g -198.2703199002
1 ^3B1g -199.0471129114
2 ^3B1g -198.6953400889
3 ^3B1g -198.2869113561
1 ^1B1u -198.8127561743
2 ^1B1u -198.6589998843
3 ^1B1u -198.5987998186
1 ^3B1u -199.1236154277
2 ^3B1u -198.9981668826
3 ^3B1u -198.9960067703
1 ^1B2g -199.1113572040
2 ^1B2g -198.7023582231
3 ^1B2g -198.4566198594
1 ^3B2g -199.1269158008
2 ^3B2g -198.7840035753
3 ^3B2g -198.4814044318
1 ^1B3g -199.1113572040
2 ^1B3g -198.7023582231
3 ^1B3g -198.4566198594
1 ^3B3g -199.1269158008
2 ^3B3g -198.7840035753
3 ^3B3g -198.4814044318
1 ^1Au -199.0007924903
2 ^1Au -198.6590011701
3 ^1Au -198.3412683160
1 ^3Au -198.9981674446
2 ^3Au -198.7439586611
3 ^3Au -198.3668773812
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 28437.337 5749.108
Date and time (Linux) : Wed Oct 9 11:46:19 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 53 minutes 58 seconds
Total wall time used in DALTON: 1 hour 35 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 11:46:19 2019
Host name : nazare090.cluster
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