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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-13.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:31:25 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.495480 0.000000 1.000000 0.000000
IC 4.495480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 112419.36 MHz ( 3.749906 cm-1)
@ Nuclear repulsion energy : 62.307692307692 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.34 seconds
Total CPU time used in HERMIT: 0.36 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.540400 -2.292514 -0.595222
Huckel EHT eigenvalues for symmetry : 2
-0.986717
Huckel EHT eigenvalues for symmetry : 3
-0.986717
Huckel EHT eigenvalues for symmetry : 5
-26.470129 -1.243635 -0.228500
Huckel EHT eigenvalues for symmetry : 6
-0.473283
Huckel EHT eigenvalues for symmetry : 7
-0.473283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:31:25 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -195.073722479 7.10D+00 -1.95D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.945412
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -196.334157983 1.89D+00 -1.26D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934584
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -196.446466453 6.55D-01 -1.12D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.954266
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -196.459323973 8.70D-02 -1.29D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948526
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -196.459900803 1.61D-02 -5.77D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.949078
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -196.459915728 2.02D-03 -1.49D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948967
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -196.459915976 3.72D-04 -2.49D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948979
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -196.459915981 1.44D-05 -4.31D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948976
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -196.459915981 8.52D-07 -7.84D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -196.459915980662 8.52D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.45683235 -2.90432312 -1.13231564 0.69987813 0.77170444
1.76720597 2.53183211 3.35232666 5.25182156 6.68111105
7.52781268 8.63550743 9.69896187 13.68446702 15.30501970
22.29823204
2 B3u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789
7.33122367 8.61246826 10.04379794
3 B2u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789
7.33122367 8.61246826 10.04379794
4 B1g 1.76720597 6.68111105 8.63550743
5 B1u -26.43334789 -1.22716646 0.58124590 1.45618029 2.14465963
2.73047740 3.68054305 4.52417715 8.39816368 8.73713517
9.43285289 10.04637719 10.71887327 18.52095667 22.55816507
74.26766348
6 B2g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717
8.00980599 9.92101272 13.64055315
7 B3g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717
8.00980599 9.92101272 13.64055315
8 Au 2.73047740 8.73713517 10.04637719
E(LUMO) : 0.58124590 au (symmetry 5)
- E(HOMO) : -0.26605598 au (symmetry 6)
------------------------------------------
gap : 0.84730188 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.152 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -196.459915980662
@ Nuclear repulsion: 62.307692307692
@ Electronic energy: -258.767608288355
@ Final gradient norm: 0.000000852283
Date and time (Linux) : Wed Oct 9 11:31:25 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7019 -0.0530 0.0249 -0.0545 0.0261 0.0000 -0.1433
2 F :s -0.0098 0.5739 0.3321 0.1151 0.1169 -0.0000 -0.8330
3 F :s 0.0082 -0.0115 -0.0165 0.4776 0.1301 -0.0000 0.7207
4 F :s 0.0002 -0.1469 0.1591 -1.8489 0.0200 0.0000 -0.8075
5 F :pz -0.0132 -0.5261 0.7325 0.1707 -0.1647 0.0000 0.4069
6 F :pz 0.0083 0.1572 -0.1115 0.2183 -0.4297 -0.0000 -1.0363
7 F :pz 0.0051 0.1617 -0.1462 -0.0368 1.5558 0.0000 1.0116
8 F :dxx 0.0005 -0.0060 0.0057 0.0481 -0.0028 0.0041 0.0785
9 F :dyy 0.0005 -0.0060 0.0057 0.0481 -0.0028 -0.0041 0.0785
10 F :dzz 0.0013 0.0210 -0.0180 0.0521 0.0305 -0.0000 0.0645
11 F :dxx 0.0020 -0.0141 0.0033 0.3417 0.0776 0.2873 0.6421
12 F :dyy 0.0020 -0.0141 0.0033 0.3417 0.0776 -0.2873 0.6421
13 F :dzz 0.0002 0.0013 -0.0160 0.3962 -0.0047 0.0000 -0.0848
14 F :fxxz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 -0.0043 0.0376
15 F :fyyz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 0.0043 0.0376
16 F :fzzz 0.0002 -0.0082 0.0044 -0.0188 0.0457 0.0000 0.1106
Orbital 8 9 10 11 12 13
1 F :s 0.5917 0.4316 0.0000 0.4271 -0.0000 0.8356
2 F :s 2.6231 1.7082 0.0000 1.4955 -0.0000 2.5325
3 F :s -0.5510 0.2846 0.0000 -1.0251 0.0000 -1.5672
4 F :s 0.3571 -1.0024 -0.0000 -0.1816 -0.0000 -0.0680
5 F :pz 1.0373 -1.6030 -0.0000 0.3951 0.0000 0.1975
6 F :pz -1.7956 3.3633 0.0000 1.3780 -0.0000 -3.7794
7 F :pz 0.1570 0.6450 0.0000 -0.8016 -0.0000 0.0745
8 F :dxx -0.0960 -0.0157 -0.1259 0.0580 0.3856 -0.1092
9 F :dyy -0.0960 -0.0157 0.1259 0.0580 -0.3856 -0.1092
10 F :dzz -0.0905 0.0253 0.0000 -0.4458 0.0000 -0.4514
11 F :dxx -0.4975 0.2667 0.1189 -0.3865 -0.1476 -0.5959
12 F :dyy -0.4975 0.2667 -0.1189 -0.3865 0.1476 -0.5959
13 F :dzz -0.8510 -0.8023 0.0000 0.2163 0.0000 0.1521
14 F :fxxz 0.1153 -0.1472 0.2741 -0.1877 0.1304 0.5946
15 F :fyyz 0.1153 -0.1472 -0.2741 -0.1877 -0.1304 0.5946
16 F :fzzz 0.1772 -0.3081 0.0000 -0.3788 0.0000 0.4855
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356
2 F :px -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035
3 F :px -0.1570 0.7821 -0.1787 0.2207 0.0000 0.2020 -0.4175
4 F :dxz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367
5 F :dxz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350
6 F :fxxx -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378
7 F :fxyy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378
8 F :fxzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783
Orbital 8
1 F :px 0.8594
2 F :px -0.9529
3 F :px -0.2549
4 F :dxz -0.5632
5 F :dxz 0.4764
6 F :fxxx 0.2338
7 F :fxyy 0.2338
8 F :fxzz -0.4172
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356
2 F :py -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035
3 F :py -0.1570 0.7821 -0.1787 0.2207 -0.0000 0.2020 -0.4175
4 F :dyz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367
5 F :dyz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350
6 F :fxxy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378
7 F :fyyy -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378
8 F :fyzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783
Orbital 8
1 F :py 0.8594
2 F :py -0.9529
3 F :py -0.2549
4 F :dyz -0.5632
5 F :dyz 0.4764
6 F :fxxy 0.2338
7 F :fyyy 0.2338
8 F :fyzz -0.4172
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0083 -0.2518 0.7713
2 F :dxy 0.5745 0.2379 -0.2952
3 F :fxyz -0.0086 0.5482 0.2609
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7039 0.0013 -0.0515 -0.0476 0.0730 0.0000 0.1176
2 F :s -0.0089 0.6257 -0.4215 0.0499 -0.1726 0.0000 0.8231
3 F :s 0.0056 -0.0073 0.1410 0.8267 -0.1586 -0.0000 -1.7432
4 F :s -0.0011 0.2140 -9.3365 -18.8443 7.2852 -0.0000 13.0964
5 F :pz -0.0139 0.3621 -0.0517 0.1827 0.3641 0.0000 1.1084
6 F :pz 0.0119 -0.0261 0.2170 1.4273 -0.0784 -0.0000 -0.6743
7 F :pz 0.0049 -0.0919 3.7189 4.9993 -2.4090 0.0000 -3.2452
8 F :dxx 0.0002 0.0029 0.0107 0.0764 -0.0326 0.0041 -0.1643
9 F :dyy 0.0002 0.0029 0.0107 0.0764 -0.0326 -0.0041 -0.1643
10 F :dzz 0.0021 -0.0054 0.0164 0.0434 0.0107 -0.0000 -0.0920
11 F :dxx 0.0009 0.0060 0.1779 0.7306 -0.3810 -0.5072 -1.3818
12 F :dyy 0.0009 0.0060 0.1779 0.7306 -0.3810 0.5072 -1.3818
13 F :dzz 0.0009 -0.0147 0.0145 0.4841 0.2815 0.0000 -1.4694
14 F :fxxz -0.0002 0.0001 0.0092 -0.0522 -0.0292 0.0198 0.0946
15 F :fyyz -0.0002 0.0001 0.0092 -0.0522 -0.0292 -0.0198 0.0946
16 F :fzzz -0.0009 0.0024 0.0166 -0.0233 -0.0495 0.0000 0.0667
Orbital 8 9 10 11 12
1 F :s -0.3644 -0.0827 -0.0000 -0.0848 0.0000
2 F :s -1.9698 0.1638 -0.0000 -0.3055 0.0000
3 F :s 0.5898 2.8124 -0.0000 0.5873 0.0000
4 F :s -7.9051 -5.6172 0.0000 2.1008 0.0000
5 F :pz 1.7516 0.7586 -0.0000 -1.0028 0.0000
6 F :pz -1.2315 -2.5709 0.0000 0.1475 -0.0000
7 F :pz 1.7235 0.6461 -0.0000 -0.2298 -0.0000
8 F :dxx 0.0295 0.2959 -0.3434 0.1114 -0.2525
9 F :dyy 0.0295 0.2959 0.3434 0.1114 0.2525
10 F :dzz 0.1683 0.2053 0.0000 0.0107 -0.0000
11 F :dxx 0.8945 1.0148 0.3850 -0.2289 -0.1291
12 F :dyy 0.8945 1.0148 -0.3850 -0.2289 0.1291
13 F :dzz 0.2059 1.9078 -0.0000 0.2314 0.0000
14 F :fxxz 0.1478 -0.2069 -0.2833 0.4097 0.5123
15 F :fyyz 0.1478 -0.2069 0.2833 0.4097 -0.5123
16 F :fzzz 0.0855 -0.2774 0.0000 -0.2200 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232
2 F :px 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842
3 F :px 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543
4 F :dxz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139
5 F :dxz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698
6 F :fxxx 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657
7 F :fxyy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657
8 F :fxzz 0.0013 -0.0814 -0.2254 0.2241 -0.0000 0.8521 -0.2240
Orbital 8
1 F :px 0.5975
2 F :px 0.6209
3 F :px 0.1803
4 F :dxz -1.2607
5 F :dxz -1.3553
6 F :fxxx 0.0229
7 F :fxyy 0.0229
8 F :fxzz 0.9766
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232
2 F :py 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842
3 F :py 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543
4 F :dyz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139
5 F :dyz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698
6 F :fxxy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657
7 F :fyyy 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657
8 F :fyzz 0.0013 -0.0814 -0.2254 0.2241 0.0000 0.8521 -0.2240
Orbital 8
1 F :py 0.5975
2 F :py 0.6209
3 F :py 0.1803
4 F :dyz -1.2607
5 F :dyz -1.3553
6 F :fxxy 0.0229
7 F :fyyy 0.0229
8 F :fyzz 0.9766
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0082 -0.6867 0.5050
2 F :dxy 1.0144 0.7700 0.2581
3 F :fxyz -0.0395 -0.5666 -1.0247
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:31:25 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4568
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4333
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -196.9332919002993094
Iter. 1: Coupled cluster CC2 energy : -196.9332521789312125
Iter. 2: Coupled cluster CC2 energy : -196.9347856811028521
Iter. 3: Coupled cluster CC2 energy : -196.9349386488997311
Iter. 4: Coupled cluster CC2 energy : -196.9349165640067270
Iter. 5: Coupled cluster CC2 energy : -196.9349153232845140
Iter. 6: Coupled cluster CC2 energy : -196.9349155722136686
Iter. 7: Coupled cluster CC2 energy : -196.9349155980906403
Iter. 8: Coupled cluster CC2 energy : -196.9349155925543755
CC2 energy converged to within 0.10D-07 is -196.934915592554
Final 2-norm of the CC vector function: 4.18420721D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4599159807
Total MP2 energy: -196.9332919003
Total CC2 energy: -196.9349155926
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8509210822 23.1547405004
2 0.9828025273 26.7434171723
3 1.3442638438 36.5792799342
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.083994510342393
@@ 1 2 -195.952113065277217
@@ 1 3 -195.590651748716851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3270 %
Double Excitation Contribution : 1.6730 %
||T1||/||T2|| : 7.6664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.700135 |
| 7 7 | 1 1 | 62 | | -0.700132 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043217 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5575 %
Double Excitation Contribution : 2.4425 %
||T1||/||T2|| : 6.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.675863 |
| 7 7 | 1 1 | 62 | | 0.675863 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046377 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.075764 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.046376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8579 %
Double Excitation Contribution : 4.1421 %
||T1||/||T2|| : 4.8106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.258706 |
| 1 1 | 2 2 | 15 | | 0.425113 |
| 5 5 | 1 1 | 41 | | 0.822560 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | 0.064533 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | 0.064534 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.040850 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.040849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195814
Printed all double excitations greater than 0.040704
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7866289717 21.4052631800
2 0.8208526839 22.3365377614
3 1.2500670300 34.0160542414
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.148286620840963
@@ 1 2 -196.114062908654660
@@ 1 3 -195.684848562557590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4873 %
Double Excitation Contribution (+/-): 0.2590 % / 0.2537 %
||T1||/||T2|| : 13.9306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.695747 |
| 7 7 | 1 1 | 62 | | 0.695747 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3882 %
Double Excitation Contribution (+/-): 0.1779 % / 0.4339 %
||T1||/||T2|| : 12.7456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.702636 |
| 7 7 | 1 1 | 62 | | 0.702636 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0582 %
Double Excitation Contribution (+/-): 0.2915 % / 0.6503 %
||T1||/||T2|| : 10.2557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.724478 |
| 1 1 | 2 2 | 15 | | 0.220478 |
| 5 5 | 1 1 | 41 | | 0.616663 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022226 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022226 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.023076 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.023076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019409
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4644919362 12.6394685374
2 1.2835993701 34.9285156326
3 1.3172378895 35.8438663075
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.470423656390324
@@ 2 2 -195.651316222414039
@@ 2 3 -195.617677703041068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9232 %
Double Excitation Contribution : 3.0768 %
||T1||/||T2|| : 5.6126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.982414 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.045448 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.086848 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.074419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1625 %
Double Excitation Contribution : 2.8375 %
||T1||/||T2|| : 5.8517
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 | 39 | | 0.971165 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.077820 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.058483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7319 %
Double Excitation Contribution : 3.2681 %
||T1||/||T2|| : 5.4405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.970766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.055980 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.063483 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.059367 |
| 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | 0.038034 |
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038340 |
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.038672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036156
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4462424100 12.1428736693
2 1.2378305742 33.6830833424
3 1.3077031726 35.5844134610
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.488673182555573
@@ 2 2 -195.697085018318319
@@ 2 3 -195.627212419999637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.3270 % / 0.6920 %
||T1||/||T2|| : 9.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.990568 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.040050 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.033101 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.036888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.2678 % / 0.5618 %
||T1||/||T2|| : 10.9333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.375272 |
| 5 6 | 2 1 | 39 | | 0.895218 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.025842 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | 0.019604 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.026121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.3020 % / 0.7579 %
||T1||/||T2|| : 9.6617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.907345 |
| 5 6 | 2 1 | 39 | | 0.389138 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.031232 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.022942 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.027549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020590
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4644919362 12.6394685374
2 1.2835993701 34.9285156326
3 1.3172378895 35.8438663075
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.470423656390324
@@ 3 2 -195.651316222414039
@@ 3 3 -195.617677703041096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9232 %
Double Excitation Contribution : 3.0768 %
||T1||/||T2|| : 5.6126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.982414 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.045448 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.074419 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.086848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1625 %
Double Excitation Contribution : 2.8375 %
||T1||/||T2|| : 5.8517
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 | 42 | | 0.971165 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.058483 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.077820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7319 %
Double Excitation Contribution : 3.2681 %
||T1||/||T2|| : 5.4405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.970766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.055980 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.059367 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.063483 |
| 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.038034 |
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038672 |
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036156
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4462424100 12.1428736693
2 1.2378305742 33.6830833424
3 1.3077031726 35.5844134610
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.488673182555573
@@ 3 2 -195.697085018318290
@@ 3 3 -195.627212419999665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.3270 % / 0.6920 %
||T1||/||T2|| : 9.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.990568 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.036888 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.040050 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.033101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.2678 % / 0.5618 %
||T1||/||T2|| : 10.9333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.375272 |
| 5 7 | 2 1 | 42 | | 0.895218 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.026121 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.025842 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | -0.019604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.3020 % / 0.7579 %
||T1||/||T2|| : 9.6617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.907345 |
| 5 7 | 2 1 | 42 | | 0.389138 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.022942 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.027549 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.031232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020590
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8449137027 22.9912713881
2 0.8509205275 23.1547254072
3 1.5486503669 42.1409201412
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.090001889867978
@@ 4 2 -196.083995065008594
@@ 4 3 -195.386265225632116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0446 %
Double Excitation Contribution : 1.9554 %
||T1||/||T2|| : 7.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.698722 |
| 7 6 | 1 1 | 24 | | 0.698722 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.038922 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.038922 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.038922 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8558 %
Double Excitation Contribution : 2.1442 %
||T1||/||T2|| : 6.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.698454 |
| 7 6 | 1 1 | 24 | | 0.698454 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045682 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040554 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040554 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.045682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6139 %
Double Excitation Contribution : 5.3861 %
||T1||/||T2|| : 4.1912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.686865 |
| 3 2 | 1 1 | 7 | | 0.686865 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.056958 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.051561 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.056958 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | 0.051561 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.060071 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.047554 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.047554 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.060071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.046416
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8208522924 22.3365271075
2 0.8454571779 23.0060601001
3 1.5361881419 41.8018057485
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.114063300177492
@@ 4 2 -196.089458414682809
@@ 4 3 -195.398727450638518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3882 %
Double Excitation Contribution (+/-): 0.1779 % / 0.4340 %
||T1||/||T2|| : 12.7454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.702636 |
| 7 6 | 1 1 | 24 | | 0.702636 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018569 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.016028 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016028 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3142 %
Double Excitation Contribution (+/-): 0.1854 % / 0.5004 %
||T1||/||T2|| : 12.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.703300 |
| 7 6 | 1 1 | 24 | | -0.703300 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022177 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.017023 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.017023 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3726 %
Double Excitation Contribution (+/-): 0.4335 % / 1.1939 %
||T1||/||T2|| : 7.7747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699181 |
| 3 2 | 1 1 | 7 | | 0.699181 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.028820 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | -0.026084 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.028820 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | -0.026084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025514
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5002852130 13.6134531454
2 0.5335525593 14.5187036872
3 1.2588185682 34.2541957110
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.434630379558797
@@ 5 2 -196.401363033260083
@@ 5 3 -195.676097024315936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7106 %
Double Excitation Contribution : 2.2894 %
||T1||/||T2|| : 6.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.698345 |
| 3 7 | 1 1 | 63 | | 0.698345 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.035899 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053904 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035899 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.053904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4662 %
Double Excitation Contribution : 2.5338 %
||T1||/||T2|| : 6.2021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.697134 |
| 3 7 | 1 1 | 63 | | 0.697134 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.043016 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055177 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.043016 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.055177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0490 %
Double Excitation Contribution : 3.9510 %
||T1||/||T2|| : 4.9305
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 | | 0.954709 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.040917 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054086 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.075992 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.075992 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.047050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039754
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4577797230 12.4568199256
2 0.4848465619 13.1933460777
3 1.2142920528 33.0425675916
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.477135869570589
@@ 5 2 -196.450069030693612
@@ 5 3 -195.720623539764119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3422 %
Double Excitation Contribution (+/-): 0.2221 % / 0.4357 %
||T1||/||T2|| : 12.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.701412 |
| 3 7 | 1 1 | 63 | | 0.701412 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.017627 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017450 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020729 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017450 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020729 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.017627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2736 %
Double Excitation Contribution (+/-): 0.2145 % / 0.5120 %
||T1||/||T2|| : 11.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.703491 |
| 3 7 | 1 1 | 63 | | -0.703491 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020933 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021198 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020933 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8619 %
Double Excitation Contribution (+/-): 0.3948 % / 0.7433 %
||T1||/||T2|| : 9.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.285410 |
| 1 5 | 2 1 | 44 | | 0.226478 |
| 5 1 | 1 2 | 15 | | 0.917948 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.030233 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035075 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.030233 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021336
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5051610670 13.7461318819
2 0.6131079022 16.6835146894
3 1.3862708434 37.7223485401
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.429754525558195
@@ 6 2 -196.321807690336868
@@ 6 3 -195.548644749108973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7034 %
Double Excitation Contribution : 2.2966 %
||T1||/||T2|| : 6.5225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.963531 |
| 1 6 | 2 1 | 40 | | 0.213204 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.063572 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.051692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197690
Printed all double excitations greater than 0.030309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1938 %
Double Excitation Contribution : 2.8062 %
||T1||/||T2|| : 5.8852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | -0.211847 |
| 1 6 | 2 1 | 40 | | 0.960995 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.078046 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.065248 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.033524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1279 %
Double Excitation Contribution : 3.8721 %
||T1||/||T2|| : 4.9825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.961122 |
+-----------------------------------------------------------------------------+
| 3 6 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.050190 |
| 6 5 2 6 | 1 13 1 1 | 29 50 | 3410 | 0.039636 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.043875 |
| 5 3 2 3 | 2 7 1 1 | 16 40 | 5848 | 0.043392 |
| 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | 0.058555 |
| 6 5 1 5 | 3 1 2 1 | 10 41 | 5896 | 0.054719 |
| 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.041630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039355
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4827521692 13.1363547535
2 0.6036589338 16.4263951793
3 1.3730562506 37.3627611776
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.452163423382103
@@ 6 2 -196.331256658756587
@@ 6 3 -195.561859341931068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2547 %
Double Excitation Contribution (+/-): 0.2375 % / 0.5078 %
||T1||/||T2|| : 11.5400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.984246 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.028894 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022282 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.026062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.2734 % / 0.6239 %
||T1||/||T2|| : 10.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.984419 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.035734 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028868 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9153 %
Double Excitation Contribution (+/-): 0.2342 % / 0.8505 %
||T1||/||T2|| : 9.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.949402 |
+-----------------------------------------------------------------------------+
| 5 3 2 3 | 2 7 1 1 | 16 40 | (-) 5848 | -0.020878 |
| 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.028340 |
| 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | -0.026517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020829
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5051610997 13.7461327726
2 0.6131080392 16.6835184173
3 1.3862701597 37.7223299339
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.429754492826618
@@ 7 2 -196.321807553340079
@@ 7 3 -195.548645432872377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7034 %
Double Excitation Contribution : 2.2966 %
||T1||/||T2|| : 6.5225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.963531 |
| 1 7 | 2 1 | 43 | | 0.213204 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.051691 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.063571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197690
Printed all double excitations greater than 0.030309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1939 %
Double Excitation Contribution : 2.8061 %
||T1||/||T2|| : 5.8852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | -0.211848 |
| 1 7 | 2 1 | 43 | | 0.960995 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.033525 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.065247 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.078045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1276 %
Double Excitation Contribution : 3.8724 %
||T1||/||T2|| : 4.9824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.961122 |
+-----------------------------------------------------------------------------+
| 3 7 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.050191 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.043878 |
| 3 5 7 7 | 3 4 1 1 | 65 44 | 3032 | 0.039635 |
| 8 3 2 3 | 2 7 1 1 | 16 40 | 7846 | 0.043392 |
| 7 5 1 5 | 3 1 1 1 | 3 41 | 7887 | 0.054718 |
| 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | 0.058554 |
| 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.041650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039357
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4827520927 13.1363526732
2 0.6036590395 16.4263980567
3 1.3730549071 37.3627246185
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.452163499833915
@@ 7 2 -196.331256553016033
@@ 7 3 -195.561860685451734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2547 %
Double Excitation Contribution (+/-): 0.2375 % / 0.5078 %
||T1||/||T2|| : 11.5400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.984246 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022282 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.026062 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.028894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.2734 % / 0.6239 %
||T1||/||T2|| : 10.5094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.984419 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028868 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033026 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.035733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9152 %
Double Excitation Contribution (+/-): 0.2342 % / 0.8507 %
||T1||/||T2|| : 9.5489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | -0.949400 |
+-----------------------------------------------------------------------------+
| 8 3 2 3 | 2 7 1 1 | 16 40 | (-) 7846 | 0.020878 |
| 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.026520 |
| 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.028342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020831
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5002854208 13.6134587998
2 0.5050250164 13.7424297569
3 1.8129337329 49.3324363525
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.434630171761626
@@ 8 2 -196.429890576154719
@@ 8 3 -195.121981859678044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7106 %
Double Excitation Contribution : 2.2894 %
||T1||/||T2|| : 6.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698340 |
| 3 6 | 1 1 | 24 | | 0.698350 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046726 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043084 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043084 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7762 %
Double Excitation Contribution : 2.2238 %
||T1||/||T2|| : 6.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.698501 |
| 3 6 | 1 1 | 24 | | 0.698506 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046764 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040640 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040640 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.046764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0687 %
Double Excitation Contribution : 99.9313 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.017101 |
| 2 7 | 3 1 | 33 | | -0.006265 |
| 3 6 | 2 1 | 25 | | 0.017104 |
| 3 6 | 3 1 | 26 | | -0.006265 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.706851 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.706867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005242
Printed all double excitations greater than 0.199931
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4848465619 13.1933460777
2 0.5071273356 13.7996367736
3 1.8129233366 49.3321534544
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.450069030693953
@@ 8 2 -196.427788256907974
@@ 8 3 -195.121992255993007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2736 %
Double Excitation Contribution (+/-): 0.2145 % / 0.5120 %
||T1||/||T2|| : 11.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.703491 |
| 3 6 | 1 1 | 24 | | 0.703491 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021979 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020153 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.020153 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2218 %
Double Excitation Contribution (+/-): 0.2273 % / 0.5509 %
||T1||/||T2|| : 11.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.703666 |
| 3 6 | 1 1 | 24 | | -0.703666 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022344 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021743 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021743 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2757 %
Double Excitation Contribution (+/-): 4.6139 % / 95.1103 %
||T1||/||T2|| : 0.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.033968 |
| 2 7 | 3 1 | 33 | | -0.012737 |
| 3 6 | 2 1 | 25 | | -0.033968 |
| 3 6 | 3 1 | 26 | | 0.012737 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.214788 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.689598 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.689598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.010502
Printed all double excitations greater than 0.199724
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -196.9349155925543755
Iter. 1: Coupled cluster CCSD energy : -196.9327033460361633
Iter. 2: Coupled cluster CCSD energy : -196.9367737203720026
Iter. 3: Coupled cluster CCSD energy : -196.9370909696463343
Iter. 4: Coupled cluster CCSD energy : -196.9370658454352565
Iter. 5: Coupled cluster CCSD energy : -196.9370727678781918
Iter. 6: Coupled cluster CCSD energy : -196.9370723211509926
Iter. 7: Coupled cluster CCSD energy : -196.9370721601181344
Iter. 8: Coupled cluster CCSD energy : -196.9370721008459100
Iter. 9: Coupled cluster CCSD energy : -196.9370720942202126
CCSD energy converged to within 0.10D-07 is -196.937072094220
Final 2-norm of the CC vector function: 2.00338445D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4599159807
Total RSTAR energy: -196.9349155926
Total CCSD energy: -196.9370720942
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8485812095 23.0910693238
2 0.9895619802 26.9273512425
3 1.2363204241 33.6419900672
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.088490884766657
@@ 1 2 -195.947510114030251
@@ 1 3 -195.700751670106200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9788 %
Double Excitation Contribution : 2.0212 %
||T1||/||T2|| : 6.9625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.698717 |
| 7 7 | 1 1 | 62 | | -0.698717 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.049272 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4838 %
Double Excitation Contribution : 2.5162 %
||T1||/||T2|| : 6.2244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.672278 |
| 7 7 | 1 1 | 62 | | 0.672278 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.047716 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.066915 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4847 %
Double Excitation Contribution : 99.5153 %
||T1||/||T2|| : 0.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.045948 |
| 3 3 | 1 1 | 34 | | -0.045954 |
| 6 6 | 1 1 | 55 | | 0.017282 |
| 7 7 | 1 1 | 62 | | -0.017285 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.380158 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.380209 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.506128 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.506166 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.222130 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.222141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.013924
Printed all double excitations greater than 0.199515
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7847693368 21.3546599398
2 0.8193715319 22.2962335652
3 1.2483288822 33.9687568333
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.152302757420784
@@ 1 2 -196.117700562322767
@@ 1 3 -195.688743212045068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.2659 % / 0.2542 %
||T1||/||T2|| : 13.8297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.695427 |
| 7 7 | 1 1 | 62 | | 0.695427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.030403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.1497 % / 0.5023 %
||T1||/||T2|| : 12.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.702288 |
| 7 7 | 1 1 | 62 | | 0.702288 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8752 %
Double Excitation Contribution (+/-): 0.3389 % / 0.7859 %
||T1||/||T2|| : 9.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.715025 |
| 1 1 | 2 2 | 15 | | 0.227435 |
| 5 5 | 1 1 | 41 | | 0.622065 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022467 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022467 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.024325 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.024325 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.027847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021211
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710686045 12.8184287874
2 1.2652460991 34.4290977237
3 1.2818098347 34.8798198958
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.466003489680730
@@ 2 2 -195.671825995084561
@@ 2 3 -195.655262259532009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9584 %
Double Excitation Contribution : 3.0416 %
||T1||/||T2|| : 5.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.982271 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048261 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.088049 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.067711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5950 %
Double Excitation Contribution : 97.4050 %
||T1||/||T2|| : 0.1632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.046035 |
| 5 6 | 2 1 | 39 | | -0.151913 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.329999 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.405561 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.794136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.032218
Printed all double excitations greater than 0.197388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3438 %
Double Excitation Contribution : 7.6562 %
||T1||/||T2|| : 3.4729
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 | 39 | | 0.945809 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.074392 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.152877 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.153129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192191
Printed all double excitations greater than 0.055340
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4522976999 12.3076464884
2 1.2159769604 33.0884162593
3 1.2371210225 33.6637754561
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.484774394351263
@@ 2 2 -195.721095133841146
@@ 2 3 -195.699951071769931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0855 %
Double Excitation Contribution (+/-): 0.2442 % / 0.6703 %
||T1||/||T2|| : 10.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.990633 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.039962 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.027836 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.034630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5960 %
Double Excitation Contribution (+/-): 45.4442 % / 53.9598 %
||T1||/||T2|| : 0.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.061618 |
| 2 1 | 1 2 | 8 | | 0.037615 |
| 5 6 | 2 1 | 39 | | 0.022969 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.547313 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.655057 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.249844 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.375488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.015440
Printed all double excitations greater than 0.199403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1836 %
Double Excitation Contribution (+/-): 1.2485 % / 1.5679 %
||T1||/||T2|| : 5.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.368011 |
| 5 6 | 2 1 | 39 | | 0.880828 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.055973 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.098272 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.072288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710686045 12.8184287874
2 1.2652460991 34.4290977237
3 1.2818098347 34.8798198958
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.466003489680730
@@ 3 2 -195.671825995084561
@@ 3 3 -195.655262259531980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9584 %
Double Excitation Contribution : 3.0416 %
||T1||/||T2|| : 5.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.982271 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048261 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.067711 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.088049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5950 %
Double Excitation Contribution : 97.4050 %
||T1||/||T2|| : 0.1632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.046035 |
| 5 7 | 2 1 | 42 | | -0.151913 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.405561 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.329999 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.794136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.032218
Printed all double excitations greater than 0.197388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3438 %
Double Excitation Contribution : 7.6562 %
||T1||/||T2|| : 3.4729
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 | 42 | | 0.945809 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.074392 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.153129 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.152877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192191
Printed all double excitations greater than 0.055340
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4522976999 12.3076464884
2 1.2159769604 33.0884162593
3 1.2371210225 33.6637754561
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.484774394351263
@@ 3 2 -195.721095133841146
@@ 3 3 -195.699951071769902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0855 %
Double Excitation Contribution (+/-): 0.2442 % / 0.6703 %
||T1||/||T2|| : 10.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.990633 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.034630 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.039962 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.027836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5960 %
Double Excitation Contribution (+/-): 45.4442 % / 53.9598 %
||T1||/||T2|| : 0.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.061618 |
| 3 1 | 1 2 | 8 | | 0.037615 |
| 5 7 | 2 1 | 42 | | 0.022969 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.249844 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.547313 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.655057 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.375488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.015440
Printed all double excitations greater than 0.199403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1836 %
Double Excitation Contribution (+/-): 1.2485 % / 1.5679 %
||T1||/||T2|| : 5.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.368011 |
| 5 7 | 2 1 | 42 | | 0.880828 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.072288 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.055973 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.098272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033564
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8432106007 22.9449276244
2 0.8485815249 23.0910779076
3 1.2363210686 33.6420076057
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.093861493561263
@@ 4 2 -196.088490569319390
@@ 4 3 -195.700751025576523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6501 %
Double Excitation Contribution : 2.3499 %
||T1||/||T2|| : 6.4463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.697120 |
| 7 6 | 1 1 | 24 | | 0.697120 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043670 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043670 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043670 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3235 %
Double Excitation Contribution : 2.6765 %
||T1||/||T2|| : 6.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.696377 |
| 7 6 | 1 1 | 24 | | 0.696377 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.053507 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044711 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044711 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.053507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2545 %
Double Excitation Contribution : 99.7455 %
||T1||/||T2|| : 0.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.033301 |
| 3 2 | 1 1 | 7 | | 0.033301 |
| 6 7 | 1 1 | 31 | | 0.012519 |
| 7 6 | 1 1 | 24 | | 0.012519 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.733244 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.436249 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.436249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.010090
Printed all double excitations greater than 0.199745
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8193720263 22.2962470179
2 0.8432605197 22.9462859915
3 1.1963804439 32.5551679212
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.117700067944298
@@ 4 2 -196.093811574487489
@@ 4 3 -195.740691650284560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.1497 % / 0.5024 %
||T1||/||T2|| : 12.3431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.702289 |
| 7 6 | 1 1 | 24 | | 0.702289 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.021044 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.016202 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016202 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2413 %
Double Excitation Contribution (+/-): 0.1536 % / 0.6052 %
||T1||/||T2|| : 11.4367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.702846 |
| 7 6 | 1 1 | 24 | | -0.702846 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025982 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1163 %
Double Excitation Contribution (+/-): 0.2591 % / 99.6246 %
||T1||/||T2|| : 0.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.014619 |
| 3 2 | 1 1 | 7 | | -0.014619 |
| 6 7 | 1 1 | 31 | | 0.018767 |
| 7 6 | 1 1 | 24 | | -0.018767 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.757973 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.428251 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.428251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.006822
Printed all double excitations greater than 0.199884
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5008119768 13.6277871188
2 0.5348788308 14.5547933703
3 1.2647289053 34.4150241634
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.436260117376435
@@ 5 2 -196.402193263435464
@@ 5 3 -195.672343188924430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4238 %
Double Excitation Contribution : 2.5762 %
||T1||/||T2|| : 6.1495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.697262 |
| 3 7 | 1 1 | 63 | | 0.697262 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033429 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.032559 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.062785 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.032559 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033429 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.062785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2271 %
Double Excitation Contribution : 2.7729 %
||T1||/||T2|| : 5.9214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696222 |
| 3 7 | 1 1 | 63 | | 0.696222 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042358 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.061942 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042358 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3919 %
Double Excitation Contribution : 9.6081 %
||T1||/||T2|| : 3.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 44 | | 0.193325 |
| 5 1 | 1 2 | 15 | | 0.918093 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.068411 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.068411 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.164471 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.164471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4579451937 12.4613226126
2 0.4857692183 13.2184528376
3 1.2179803635 33.1429316310
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.479126900529735
@@ 5 2 -196.451302875881055
@@ 5 3 -195.719091730734277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3489 %
Double Excitation Contribution (+/-): 0.1923 % / 0.4588 %
||T1||/||T2|| : 12.3526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.701300 |
| 3 7 | 1 1 | 63 | | 0.701300 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.017286 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016954 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022515 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016954 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022515 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.017286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2774 %
Double Excitation Contribution (+/-): 0.1674 % / 0.5553 %
||T1||/||T2|| : 11.7210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.703434 |
| 3 7 | 1 1 | 63 | | -0.703434 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022517 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022663 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022517 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7434 %
Double Excitation Contribution (+/-): 0.3106 % / 0.9460 %
||T1||/||T2|| : 8.8646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.300874 |
| 1 5 | 2 1 | 44 | | 0.242262 |
| 5 1 | 1 2 | 15 | | 0.907500 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.025896 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.033058 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.025896 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.033058 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.027253 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.027253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022419
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5063306348 13.7779574415
2 0.6153639471 16.7449047929
3 1.2745833323 34.6831767635
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.430741459396927
@@ 6 2 -196.321708147141265
@@ 6 3 -195.662488761894167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4637 %
Double Excitation Contribution : 2.5363 %
||T1||/||T2|| : 6.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.961623 |
| 1 6 | 2 1 | 40 | | 0.215672 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.033373 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.070543 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.050543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9669 %
Double Excitation Contribution : 3.0331 %
||T1||/||T2|| : 5.6542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | -0.214557 |
| 1 6 | 2 1 | 40 | | 0.958958 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.083721 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.062114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6004 %
Double Excitation Contribution : 98.3996 %
||T1||/||T2|| : 0.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | -0.103549 |
| 5 2 | 1 1 | 15 | | -0.067422 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.712598 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.616361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.025302
Printed all double excitations greater than 0.198393
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4839579097 13.1691646229
2 0.6059150879 16.4877882554
3 1.2534521340 34.1081676065
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.453114184498702
@@ 6 2 -196.331157006321007
@@ 6 3 -195.683619960242140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2545 %
Double Excitation Contribution (+/-): 0.1965 % / 0.5490 %
||T1||/||T2|| : 11.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.983985 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.032133 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.019800 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.026478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1280 %
Double Excitation Contribution (+/-): 0.2145 % / 0.6575 %
||T1||/||T2|| : 10.6618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.984102 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.037068 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.024455 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7016 %
Double Excitation Contribution (+/-): 10.4841 % / 87.8143 %
||T1||/||T2|| : 0.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | -0.116624 |
| 5 2 | 1 1 | 15 | | 0.054658 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.486135 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.314028 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.735287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.026089
Printed all double excitations greater than 0.198291
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5063306349 13.7779574434
2 0.6153639470 16.7449047896
3 1.2745833323 34.6831767620
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.430741459323485
@@ 7 2 -196.321708147263706
@@ 7 3 -195.662488761948964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4637 %
Double Excitation Contribution : 2.5363 %
||T1||/||T2|| : 6.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.961623 |
| 1 7 | 2 1 | 43 | | 0.215672 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.050543 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.033373 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.070543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9669 %
Double Excitation Contribution : 3.0331 %
||T1||/||T2|| : 5.6542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | -0.214557 |
| 1 7 | 2 1 | 43 | | 0.958958 |
+-----------------------------------------------------------------------------+
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.062114 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.083721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6004 %
Double Excitation Contribution : 98.3996 %
||T1||/||T2|| : 0.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | -0.103549 |
| 5 3 | 1 1 | 18 | | -0.067422 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.712586 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.616373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.025302
Printed all double excitations greater than 0.198393
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4839579095 13.1691646179
2 0.6059150880 16.4877882569
3 1.2534521337 34.1081675981
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.453114184681795
@@ 7 2 -196.331157006267176
@@ 7 3 -195.683619960550800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2545 %
Double Excitation Contribution (+/-): 0.1965 % / 0.5490 %
||T1||/||T2|| : 11.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.983985 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.019800 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.026478 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.032133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1280 %
Double Excitation Contribution (+/-): 0.2145 % / 0.6575 %
||T1||/||T2|| : 10.6618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.984102 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.024455 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.032385 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.037068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7016 %
Double Excitation Contribution (+/-): 10.4841 % / 87.8143 %
||T1||/||T2|| : 0.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.116624 |
| 5 3 | 1 1 | 18 | | -0.054658 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.486128 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.314028 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.735294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.026089
Printed all double excitations greater than 0.198291
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5008118944 13.6277848763
2 0.5056548590 13.7595686465
3 1.2999681566 35.3739329698
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.436260199787625
@@ 8 2 -196.431417235197671
@@ 8 3 -195.637103937627074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4238 %
Double Excitation Contribution : 2.5762 %
||T1||/||T2|| : 6.1495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.697262 |
| 3 6 | 1 1 | 24 | | 0.697262 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052333 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043881 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043881 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5436 %
Double Excitation Contribution : 2.4564 %
||T1||/||T2|| : 6.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.697608 |
| 3 6 | 1 1 | 24 | | 0.697608 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052205 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041000 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041000 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.052205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0083 %
Double Excitation Contribution : 99.9917 %
||T1||/||T2|| : 0.0091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.005389 |
| 2 7 | 3 1 | 33 | | -0.002970 |
| 3 6 | 2 1 | 25 | | 0.005389 |
| 3 6 | 3 1 | 26 | | -0.002970 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.646747 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.227106 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.646760 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.227097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4857692183 13.2184528376
2 0.5080740475 13.8253981131
3 1.2550428068 34.1514520145
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.451302875881055
@@ 8 2 -196.428998046739167
@@ 8 3 -195.682029287466037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2774 %
Double Excitation Contribution (+/-): 0.1674 % / 0.5553 %
||T1||/||T2|| : 11.7210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.703434 |
| 3 6 | 1 1 | 24 | | 0.703434 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024117 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021063 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021063 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2237 %
Double Excitation Contribution (+/-): 0.1792 % / 0.5972 %
||T1||/||T2|| : 11.3053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.703609 |
| 3 6 | 1 1 | 24 | | -0.703609 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024101 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022279 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022279 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0332 %
Double Excitation Contribution (+/-): 2.7302 % / 97.2366 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.010711 |
| 2 7 | 3 1 | 33 | | -0.006154 |
| 3 6 | 2 1 | 25 | | -0.010711 |
| 3 6 | 3 1 | 26 | | 0.006154 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.638843 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.221302 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.638843 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.221302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.003645
Printed all double excitations greater than 0.199967
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -196.9370720942202126
Iter. 1: Coupled cluster CC3 energy : -196.9462910191676883
Iter. 2: Coupled cluster CC3 energy : -196.9460904784426418
Iter. 3: Coupled cluster CC3 energy : -196.9461879472308681
Iter. 4: Coupled cluster CC3 energy : -196.9462096912079687
Iter. 5: Coupled cluster CC3 energy : -196.9462051814786037
Iter. 6: Coupled cluster CC3 energy : -196.9462052522661395
Iter. 7: Coupled cluster CC3 energy : -196.9462053063958251
Iter. 8: Coupled cluster CC3 energy : -196.9462052904887628
Iter. 9: Coupled cluster CC3 energy : -196.9462052911516707
CC3 energy converged to within 0.10D-07 is -196.946205291152
Final 2-norm of the CC vector function: 5.84501828D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.4599159807
Total RSTAR energy: -196.9370720942
Total CC3 energy: -196.9462052912
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.236320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8494241150 23.1140059503
2 0.9882810891 26.8924964232
3 1.0278406038 27.9689655764
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.096781176158999
@@ 1 2 -195.957924202043927
@@ 1 3 -195.918364687359826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5202 %
Double Excitation Contribution : 2.4798 %
||T1||/||T2|| : 6.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.697055 |
| 7 7 | 1 1 | 62 | | -0.697055 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055067 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055067 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.034758 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.034758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3071 %
Double Excitation Contribution : 3.6929 %
||T1||/||T2|| : 5.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.669054 |
| 7 7 | 1 1 | 62 | | 0.669054 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054441 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079713 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054441 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.043549 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.043549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3712 %
Double Excitation Contribution : 99.6288 %
||T1||/||T2|| : 0.0610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.022701 |
| 3 3 | 1 1 | 34 | | -0.022701 |
| 6 6 | 1 1 | 55 | | 0.036454 |
| 7 7 | 1 1 | 62 | | -0.036455 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.354804 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.354805 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.528433 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.528433 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.234622 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.234621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.012186
Printed all double excitations greater than 0.199628
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849323 23.111244
2 0.988047 26.886115
3 1.038846 28.268429
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.038846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849327 23.111368
2 0.988057 26.886404
3 1.038302 28.253640
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.038302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849327 23.111353
2 0.988056 26.886374
3 1.038328 28.254349
Converged root to diff. -0.000026 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.907877050100979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5517 %
Double Excitation Contribution : 2.4483 %
||T1||/||T2|| : 6.3123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.697169 |
| 7 7 | 1 1 | 62 | | -0.697169 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054772 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054772 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.033682 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.033682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4917 %
Double Excitation Contribution : 3.5083 %
||T1||/||T2|| : 5.2444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.669751 |
| 7 7 | 1 1 | 62 | | 0.669751 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054241 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079023 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.038654 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.038654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.196460
Printed all double excitations greater than 0.037461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3427 %
Double Excitation Contribution : 99.6573 %
||T1||/||T2|| : 0.0586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.023349 |
| 3 3 | 1 1 | 34 | | -0.023349 |
| 6 6 | 1 1 | 55 | | 0.034009 |
| 7 7 | 1 1 | 62 | | -0.034009 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.355726 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.355726 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.527513 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.527513 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.234054 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.234054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.011707
Printed all double excitations greater than 0.199657
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= 0.988056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849306 23.110779
2 0.988005 26.884989
Converged root to diff. 0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.958200079374308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5585 %
Double Excitation Contribution : 2.4415 %
||T1||/||T2|| : 6.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.697193 |
| 7 7 | 1 1 | 62 | | -0.697193 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054693 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054693 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.033479 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.033479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197543
Printed all double excitations greater than 0.031250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5241 %
Double Excitation Contribution : 3.4759 %
||T1||/||T2|| : 5.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.669875 |
| 7 7 | 1 1 | 62 | | 0.669875 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054176 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078851 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054176 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.037785 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.037785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037288
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.849306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.849245 23.109135
Converged root to diff. 0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.096960181683755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5768 %
Double Excitation Contribution : 2.4232 %
||T1||/||T2|| : 6.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.697259 |
| 7 7 | 1 1 | 62 | | -0.697259 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054521 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054521 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.032859 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.032859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197562
Printed all double excitations greater than 0.031133
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.248329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7878271016 21.4378659526
2 0.8213324976 22.3495941557
3 1.0597107754 28.8361970619
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.158378189553815
@@ 1 2 -196.124872793575037
@@ 1 3 -195.886494515711121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3722 %
Double Excitation Contribution (+/-): 0.3436 % / 0.2842 %
||T1||/||T2|| : 12.5811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.695207 |
| 7 7 | 1 1 | 62 | | 0.695207 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.035410 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.016849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1921 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6333 %
||T1||/||T2|| : 11.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.701731 |
| 7 7 | 1 1 | 62 | | 0.701731 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042840 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.024143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8545 %
Double Excitation Contribution (+/-): 98.9034 % / 0.2420 %
||T1||/||T2|| : 0.0928
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 | 27 | | -0.040378 |
| 3 3 | 1 1 | 34 | | -0.040378 |
| 6 6 | 1 1 | 55 | | -0.050801 |
| 7 7 | 1 1 | 62 | | -0.050801 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.988071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.018488
Printed all double excitations greater than 0.199144
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= 1.059711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787598 21.431622
2 0.821165 22.345033
3 1.071619 29.160248
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= 1.071619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787618 21.432167
2 0.821184 22.345556
3 1.070914 29.141046
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= 1.070914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787616 21.432134
2 0.821183 22.345525
3 1.070956 29.142184
Converged root to diff. -0.000042 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.875249690046189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3787 %
Double Excitation Contribution (+/-): 0.3383 % / 0.2830 %
||T1||/||T2|| : 12.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.695221 |
| 7 7 | 1 1 | 62 | | 0.695221 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.035124 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.016216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2021 %
Double Excitation Contribution (+/-): 0.1735 % / 0.6244 %
||T1||/||T2|| : 11.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.701766 |
| 7 7 | 1 1 | 62 | | 0.701766 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042535 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.023274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8329 %
Double Excitation Contribution (+/-): 98.9192 % / 0.2479 %
||T1||/||T2|| : 0.0916
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 | 27 | | -0.042139 |
| 3 3 | 1 1 | 34 | | -0.042139 |
| 6 6 | 1 1 | 55 | | -0.048142 |
| 7 7 | 1 1 | 62 | | -0.048142 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.987951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.018253
Printed all double excitations greater than 0.199165
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= 0.821183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787354 21.424991
2 0.820982 22.340053
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= 0.820982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787354 21.424983
2 0.820982 22.340046
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.125223694898210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3859 %
Double Excitation Contribution (+/-): 0.3324 % / 0.2817 %
||T1||/||T2|| : 12.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.695232 |
| 7 7 | 1 1 | 62 | | 0.695232 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2128 %
Double Excitation Contribution (+/-): 0.1722 % / 0.6150 %
||T1||/||T2|| : 11.2266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.701803 |
| 7 7 | 1 1 | 62 | | 0.701803 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042192 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.022426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017745
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.787354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787322 21.424134
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.158882811708025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3867 %
Double Excitation Contribution (+/-): 0.3318 % / 0.2815 %
||T1||/||T2|| : 12.7296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.695236 |
| 7 7 | 1 1 | 62 | | 0.695236 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015663
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.281810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4752092145 12.9311005155
2 1.0321786117 28.0870087751
3 1.1606243379 31.5821947823
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.470996076665557
@@ 2 2 -195.914026679494015
@@ 2 3 -195.785580953241094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8807 %
Double Excitation Contribution : 4.1193 %
||T1||/||T2|| : 4.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.976682 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055769 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.107917 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.086642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0588 %
Double Excitation Contribution : 99.9412 %
||T1||/||T2|| : 0.0243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.022014 |
| 1 2 | 2 1 | 16 | | 0.006627 |
| 2 1 | 1 2 | 8 | | 0.006570 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.200201 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.530678 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.786929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.004850
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0714 %
Double Excitation Contribution : 96.9286 %
||T1||/||T2|| : 0.1780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.069109 |
| 2 1 | 1 2 | 8 | | 0.042723 |
| 5 6 | 2 1 | 39 | | -0.153257 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.632024 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.405207 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.284400 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.348786 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.337631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.035051
Printed all double excitations greater than 0.196905
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.160624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474840 12.921064
2 1.040049 28.301178
3 1.167382 31.766080
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474859 12.921566
2 1.039631 28.289794
3 1.167025 31.756375
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474858 12.921532
2 1.039653 28.290392
3 1.167044 31.756887
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.779161121959646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9296 %
Double Excitation Contribution : 4.0704 %
||T1||/||T2|| : 4.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.976935 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055479 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.107030 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.085735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0591 %
Double Excitation Contribution : 99.9409 %
||T1||/||T2|| : 0.0243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.022002 |
| 1 2 | 2 1 | 16 | | 0.006733 |
| 2 1 | 1 2 | 8 | | 0.006857 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.204503 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.526751 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.788029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.004862
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3889 %
Double Excitation Contribution : 96.6111 %
||T1||/||T2|| : 0.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.071293 |
| 2 1 | 1 2 | 8 | | 0.044791 |
| 5 6 | 2 1 | 39 | | -0.161639 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.636931 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.408313 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.280135 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.346226 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.327770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.036818
Printed all double excitations greater than 0.196582
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.039653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474511 12.912102
2 1.047274 28.497780
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.047274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474530 12.912615
2 1.046845 28.486094
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474528 12.912577
2 1.046869 28.486749
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.899336490528981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9758 %
Double Excitation Contribution : 4.0242 %
||T1||/||T2|| : 4.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.977174 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055198 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.106187 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.084884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0594 %
Double Excitation Contribution : 99.9406 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.021979 |
| 1 2 | 2 1 | 16 | | 0.006839 |
| 2 1 | 1 2 | 8 | | 0.007152 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.208722 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.522880 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.789095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.004874
Printed all double excitations greater than 0.199941
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473352 12.880576
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473350 12.880505
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.472855419578735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1463 %
Double Excitation Contribution : 3.8537 %
||T1||/||T2|| : 4.9949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.978058 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.054119 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.103060 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039262
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.237121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4570966363 12.4382321926
2 1.0030616588 27.2946961829
3 1.0446204252 28.4255677442
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.489108654809314
@@ 2 2 -195.943143632388427
@@ 2 3 -195.901584865932108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7461 %
Double Excitation Contribution (+/-): 0.3397 % / 0.9142 %
||T1||/||T2|| : 8.8741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.988804 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.049507 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036474 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0439 %
Double Excitation Contribution (+/-): 71.2849 % / 28.6712 %
||T1||/||T2|| : 0.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.013120 |
| 2 1 | 1 2 | 8 | | 0.011370 |
| 5 6 | 1 1 | 38 | | -0.004616 |
| 5 6 | 2 1 | 39 | | -0.009644 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.379858 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.824958 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.203370 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.276273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.004189
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3025 %
Double Excitation Contribution (+/-): 28.0169 % / 70.6806 %
||T1||/||T2|| : 0.1149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.099640 |
| 5 6 | 2 1 | 39 | | -0.049081 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.598751 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.516029 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.278634 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.466715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.022825
Printed all double excitations greater than 0.198693
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.044620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456509 12.422253
2 1.013837 27.587909
3 1.055349 28.717511
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456539 12.423050
2 1.013272 27.572544
3 1.054785 28.702168
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456536 12.422973
2 1.013302 27.573354
3 1.054815 28.702967
Converged root to diff. -0.000029 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.891390616548506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7699 %
Double Excitation Contribution (+/-): 0.3328 % / 0.8973 %
||T1||/||T2|| : 8.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.988930 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.048849 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035816 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0492 %
Double Excitation Contribution (+/-): 69.6773 % / 30.2736 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.014855 |
| 2 1 | 1 2 | 8 | | 0.011881 |
| 5 6 | 2 1 | 39 | | -0.009315 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.391221 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.815320 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.207705 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.284196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.004434
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3748 %
Double Excitation Contribution (+/-): 29.5798 % / 69.0454 %
||T1||/||T2|| : 0.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.101731 |
| 5 6 | 2 1 | 39 | | -0.051897 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.594186 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.530062 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.272090 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.461339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.023450
Printed all double excitations greater than 0.198620
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456423 12.419894
2 1.015463 27.632157
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.015463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456433 12.420181
2 1.015352 27.629134
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.015352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456433 12.420166
2 1.015358 27.629290
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.930847551669444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7748 %
Double Excitation Contribution (+/-): 0.3313 % / 0.8939 %
||T1||/||T2|| : 8.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.988957 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.048718 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035687 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.043118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0503 %
Double Excitation Contribution (+/-): 69.3469 % / 30.6028 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.015226 |
| 2 1 | 1 2 | 8 | | 0.011987 |
| 5 6 | 2 1 | 39 | | -0.009206 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.393567 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.813326 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.208618 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.285731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.004485
Printed all double excitations greater than 0.199950
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455204 12.386744
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455200 12.386630
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.491004985758082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8278 %
Double Excitation Contribution (+/-): 0.3161 % / 0.8561 %
||T1||/||T2|| : 9.1822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.989243 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.047232 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034244 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021653
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.281810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4752092145 12.9311005155
2 1.0321786117 28.0870087751
3 1.1606243379 31.5821947823
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.470996076665585
@@ 3 2 -195.914026679494043
@@ 3 3 -195.785580953241094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8807 %
Double Excitation Contribution : 4.1193 %
||T1||/||T2|| : 4.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.976682 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055769 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.086642 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.107917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0588 %
Double Excitation Contribution : 99.9412 %
||T1||/||T2|| : 0.0243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.022014 |
| 1 3 | 2 1 | 19 | | 0.006627 |
| 3 1 | 1 2 | 8 | | 0.006570 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.530678 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.200201 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.786929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.004850
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0714 %
Double Excitation Contribution : 96.9286 %
||T1||/||T2|| : 0.1780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.069109 |
| 3 1 | 1 2 | 8 | | 0.042723 |
| 5 7 | 2 1 | 42 | | -0.153257 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.405207 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.632024 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.284400 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.348786 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.337631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.035051
Printed all double excitations greater than 0.196905
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.160624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474840 12.921064
2 1.040049 28.301178
3 1.167382 31.766080
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474859 12.921566
2 1.039631 28.289794
3 1.167025 31.756375
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474858 12.921532
2 1.039653 28.290392
3 1.167044 31.756887
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.779161121959646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9296 %
Double Excitation Contribution : 4.0704 %
||T1||/||T2|| : 4.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.976935 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055479 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.085735 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.107030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0591 %
Double Excitation Contribution : 99.9409 %
||T1||/||T2|| : 0.0243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.022002 |
| 1 3 | 2 1 | 19 | | 0.006733 |
| 3 1 | 1 2 | 8 | | 0.006857 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.526751 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.204503 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.788029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.004862
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3889 %
Double Excitation Contribution : 96.6111 %
||T1||/||T2|| : 0.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.071293 |
| 3 1 | 1 2 | 8 | | 0.044791 |
| 5 7 | 2 1 | 42 | | -0.161639 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.408313 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.636931 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.280135 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.346226 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.327770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.036818
Printed all double excitations greater than 0.196582
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.039653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474511 12.912102
2 1.047274 28.497780
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.047274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474530 12.912615
2 1.046845 28.486094
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474528 12.912577
2 1.046869 28.486749
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.899336490528981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9758 %
Double Excitation Contribution : 4.0242 %
||T1||/||T2|| : 4.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.977174 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055198 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.084884 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.106187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0594 %
Double Excitation Contribution : 99.9406 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.021979 |
| 1 3 | 2 1 | 19 | | 0.006839 |
| 3 1 | 1 2 | 8 | | 0.007152 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.522880 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.208722 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.789095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.004874
Printed all double excitations greater than 0.199941
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473352 12.880576
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473350 12.880505
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.472855419578707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1463 %
Double Excitation Contribution : 3.8537 %
||T1||/||T2|| : 4.9949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.978058 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.054119 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081756 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.103060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039262
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.237121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4570966363 12.4382321926
2 1.0030616588 27.2946961829
3 1.0446204252 28.4255677442
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.489108654809314
@@ 3 2 -195.943143632388427
@@ 3 3 -195.901584865932108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7461 %
Double Excitation Contribution (+/-): 0.3397 % / 0.9142 %
||T1||/||T2|| : 8.8741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.988804 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043903 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.049507 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0439 %
Double Excitation Contribution (+/-): 71.2849 % / 28.6712 %
||T1||/||T2|| : 0.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.013120 |
| 3 1 | 1 2 | 8 | | 0.011370 |
| 5 7 | 1 1 | 41 | | -0.004616 |
| 5 7 | 2 1 | 42 | | -0.009644 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.203370 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.379858 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.824958 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.276273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.004189
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3025 %
Double Excitation Contribution (+/-): 28.0169 % / 70.6806 %
||T1||/||T2|| : 0.1149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.099640 |
| 5 7 | 2 1 | 42 | | -0.049081 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.278634 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.598751 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.516029 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.466715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.022825
Printed all double excitations greater than 0.198693
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.044620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456509 12.422253
2 1.013837 27.587909
3 1.055349 28.717511
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456539 12.423050
2 1.013272 27.572544
3 1.054785 28.702168
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456536 12.422973
2 1.013302 27.573354
3 1.054815 28.702967
Converged root to diff. -0.000029 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.891390616548506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7699 %
Double Excitation Contribution (+/-): 0.3328 % / 0.8973 %
||T1||/||T2|| : 8.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.988930 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043248 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.048849 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0492 %
Double Excitation Contribution (+/-): 69.6773 % / 30.2736 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.014855 |
| 3 1 | 1 2 | 8 | | 0.011881 |
| 5 7 | 2 1 | 42 | | -0.009315 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.207705 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.391221 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.815320 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.284196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.004434
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3748 %
Double Excitation Contribution (+/-): 29.5798 % / 69.0454 %
||T1||/||T2|| : 0.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.101731 |
| 5 7 | 2 1 | 42 | | -0.051897 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.272090 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.594186 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.530062 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.461339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.023450
Printed all double excitations greater than 0.198620
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456423 12.419894
2 1.015463 27.632157
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.015463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456433 12.420181
2 1.015352 27.629134
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.015352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456433 12.420166
2 1.015358 27.629290
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.930847551669444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7748 %
Double Excitation Contribution (+/-): 0.3313 % / 0.8939 %
||T1||/||T2|| : 8.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.988957 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.043118 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.048718 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0503 %
Double Excitation Contribution (+/-): 69.3469 % / 30.6028 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.015226 |
| 3 1 | 1 2 | 8 | | 0.011987 |
| 5 7 | 2 1 | 42 | | -0.009206 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.208618 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.393567 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.813326 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.285731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.004485
Printed all double excitations greater than 0.199950
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455204 12.386744
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455200 12.386630
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.491004985758053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8278 %
Double Excitation Contribution (+/-): 0.3161 % / 0.8561 %
||T1||/||T2|| : 9.1822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.989243 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041647 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.047232 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021653
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.236321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8446651352 22.9845075226
2 0.8494242936 23.1140108114
3 1.0278402100 27.9689548614
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.101540155953444
@@ 4 2 -196.096780997514031
@@ 4 3 -195.918365081129195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0650 %
Double Excitation Contribution : 2.9350 %
||T1||/||T2|| : 5.7508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.695009 |
| 7 6 | 1 1 | 24 | | 0.695009 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049695 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049695 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049695 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5969 %
Double Excitation Contribution : 3.4031 %
||T1||/||T2|| : 5.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.693747 |
| 7 6 | 1 1 | 24 | | 0.693747 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059655 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049961 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049961 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059655 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.040667 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.040667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1926 %
Double Excitation Contribution : 99.8074 %
||T1||/||T2|| : 0.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.016349 |
| 3 2 | 1 1 | 7 | | 0.016349 |
| 6 7 | 1 1 | 31 | | 0.026257 |
| 7 6 | 1 1 | 24 | | 0.026257 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.761166 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.424513 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.424513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.008777
Printed all double excitations greater than 0.199807
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= 1.027840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844506 22.980177
2 0.849322 23.111229
3 1.038846 28.268446
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= 1.038846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844513 22.980370
2 0.849326 23.111344
3 1.038301 28.253611
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= 1.038301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844513 22.980357
2 0.849326 23.111334
3 1.038328 28.254349
Converged root to diff. -0.000027 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.907877036247811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1038 %
Double Excitation Contribution : 2.8962 %
||T1||/||T2|| : 5.7903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.695147 |
| 7 6 | 1 1 | 24 | | 0.695147 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049374 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049374 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049374 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6503 %
Double Excitation Contribution : 3.3497 %
||T1||/||T2|| : 5.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.693940 |
| 7 6 | 1 1 | 24 | | 0.693940 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059324 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049715 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049715 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059324 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.039314 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.039314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1778 %
Double Excitation Contribution : 99.8222 %
||T1||/||T2|| : 0.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.016815 |
| 3 2 | 1 1 | 7 | | 0.016815 |
| 6 7 | 1 1 | 31 | | 0.024504 |
| 7 6 | 1 1 | 24 | | 0.024504 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.760189 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.424949 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.424949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.008434
Printed all double excitations greater than 0.199822
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.849326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844387 22.976950
2 0.849246 23.109146
Converged root to diff. 0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.096959787186108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1347 %
Double Excitation Contribution : 2.8653 %
||T1||/||T2|| : 5.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.695259 |
| 7 6 | 1 1 | 24 | | 0.695259 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049097 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049097 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049097 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6923 %
Double Excitation Contribution : 3.3077 %
||T1||/||T2|| : 5.4067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.694092 |
| 7 6 | 1 1 | 24 | | 0.694092 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059047 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049494 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049494 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059047 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.038287 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.038287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196664
Printed all double excitations greater than 0.036374
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844383 22.976842
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.101821865219790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1347 %
Double Excitation Contribution : 2.8653 %
||T1||/||T2|| : 5.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.695259 |
| 7 6 | 1 1 | 24 | | 0.695259 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049097 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049097 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049097 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033854
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.196380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8212837081 22.3482665258
2 0.8445493691 22.9813573679
3 0.9821189622 26.7248164213
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.124921583076343
@@ 4 2 -196.101655922014629
@@ 4 3 -195.964086328915585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1950 %
Double Excitation Contribution (+/-): 0.1743 % / 0.6307 %
||T1||/||T2|| : 11.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701741 |
| 7 6 | 1 1 | 24 | | 0.701741 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024280 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018474 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018474 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0301 %
Double Excitation Contribution (+/-): 0.1802 % / 0.7896 %
||T1||/||T2|| : 10.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.702094 |
| 7 6 | 1 1 | 24 | | -0.702094 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029441 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029441 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.023022 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.023022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5358 %
Double Excitation Contribution (+/-): 0.2051 % / 99.2592 %
||T1||/||T2|| : 0.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.051209 |
| 7 6 | 1 1 | 24 | | -0.051209 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.772926 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.419614 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.419614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.014639
Printed all double excitations greater than 0.199464
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.982119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821102 22.343317
2 0.844436 22.978274
3 0.993828 27.043448
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.993828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821120 22.343808
2 0.844452 22.978719
3 0.993229 27.027147
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.993229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821119 22.343782
2 0.844452 22.978696
3 0.993260 27.027983
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.952945149676282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2058 %
Double Excitation Contribution (+/-): 0.1730 % / 0.6211 %
||T1||/||T2|| : 11.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701778 |
| 7 6 | 1 1 | 24 | | 0.701778 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024090 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018329 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018329 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0478 %
Double Excitation Contribution (+/-): 0.1788 % / 0.7733 %
||T1||/||T2|| : 10.1992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.702157 |
| 7 6 | 1 1 | 24 | | -0.702157 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029232 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029232 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.022023 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.022023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4456 %
Double Excitation Contribution (+/-): 0.2115 % / 99.3429 %
||T1||/||T2|| : 0.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.046565 |
| 7 6 | 1 1 | 24 | | -0.046565 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.772517 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.420148 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.420148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.013351
Printed all double excitations greater than 0.199554
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= 0.844452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.820998 22.340504
2 0.844369 22.976457
Converged root to diff. 0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.101836001492046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2118 %
Double Excitation Contribution (+/-): 0.1723 % / 0.6159 %
||T1||/||T2|| : 11.2194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701799 |
| 7 6 | 1 1 | 24 | | 0.701799 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023969 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018238 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018238 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0575 %
Double Excitation Contribution (+/-): 0.1780 % / 0.7645 %
||T1||/||T2|| : 10.2517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.702191 |
| 7 6 | 1 1 | 24 | | -0.702191 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029117 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029117 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.021485 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.021485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019417
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.820998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.820980 22.340003
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.125225267754757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2125 %
Double Excitation Contribution (+/-): 0.1721 % / 0.6154 %
||T1||/||T2|| : 11.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701802 |
| 7 6 | 1 1 | 24 | | 0.701802 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023963 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018233 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018233 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017749
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.264729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5038541318 13.7105683655
2 0.5377335194 14.6324733992
3 1.0912052553 29.6932054535
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.442351159377665
@@ 5 2 -196.408471771743024
@@ 5 3 -195.855000035865601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7837 %
Double Excitation Contribution : 3.2163 %
||T1||/||T2|| : 5.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.694957 |
| 3 7 | 1 1 | 63 | | 0.694957 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.041357 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.073358 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.041357 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.073358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4795 %
Double Excitation Contribution : 3.5205 %
||T1||/||T2|| : 5.2350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693556 |
| 3 7 | 1 1 | 63 | | 0.693556 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.052104 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.073057 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.052104 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.073057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9076 %
Double Excitation Contribution : 99.0924 %
||T1||/||T2|| : 0.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.072589 |
| 5 1 | 1 2 | 15 | | -0.059556 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.649800 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.225349 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.649800 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.225349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.019054
Printed all double excitations greater than 0.199090
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.091205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503505 13.701058
2 0.537313 14.621033
3 1.102615 30.003685
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.102615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503525 13.701609
2 0.537338 14.621699
3 1.101908 29.984434
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503523 13.701568
2 0.537336 14.621649
3 1.101952 29.985633
Converged root to diff. -0.000044 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.844253525953178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8172 %
Double Excitation Contribution : 3.1828 %
||T1||/||T2|| : 5.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.695078 |
| 3 7 | 1 1 | 63 | | 0.695078 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.040873 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.072796 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.040873 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5208 %
Double Excitation Contribution : 3.4792 %
||T1||/||T2|| : 5.2671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693704 |
| 3 7 | 1 1 | 63 | | 0.693704 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.051494 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.072442 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.051494 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9909 %
Double Excitation Contribution : 99.0091 %
||T1||/||T2|| : 0.1000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.075170 |
| 5 1 | 1 2 | 15 | | -0.063165 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.649161 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.225141 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.649161 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.225141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.019909
Printed all double excitations greater than 0.199007
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= 0.537336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502678 13.678569
2 0.536338 14.594510
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= 0.536338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502677 13.678530
2 0.536337 14.594464
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.409868583455136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9087 %
Double Excitation Contribution : 3.0913 %
||T1||/||T2|| : 5.5990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.695407 |
| 3 7 | 1 1 | 63 | | 0.695407 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039590 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.071274 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039590 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.071274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6326 %
Double Excitation Contribution : 3.3674 %
||T1||/||T2|| : 5.3569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.694105 |
| 3 7 | 1 1 | 63 | | 0.694105 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.049900 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.070777 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.049900 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.070777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036701
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502640 13.677533
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.443565192006616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9131 %
Double Excitation Contribution : 3.0869 %
||T1||/||T2|| : 5.6031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.695423 |
| 3 7 | 1 1 | 63 | | 0.695423 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039535 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.071206 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039535 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.071206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035139
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.217980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4622823853 12.5793436012
2 0.4894858664 13.3195879748
3 1.0811410222 29.4193437404
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.483922905803098
@@ 5 2 -196.456719424794159
@@ 5 3 -195.865064268946014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1849 %
Double Excitation Contribution (+/-): 0.2432 % / 0.5719 %
||T1||/||T2|| : 11.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700734 |
| 3 7 | 1 1 | 63 | | 0.700734 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.021272 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020652 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026699 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020652 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026699 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.021272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0949 %
Double Excitation Contribution (+/-): 0.2075 % / 0.6976 %
||T1||/||T2|| : 10.4635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.702777 |
| 3 7 | 1 1 | 63 | | -0.702777 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.027193 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.027001 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.027193 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.027001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0261 %
Double Excitation Contribution (+/-): 0.0794 % / 96.8945 %
||T1||/||T2|| : 0.1767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.128588 |
| 1 5 | 2 1 | 44 | | -0.039864 |
| 5 1 | 1 2 | 15 | | -0.109006 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.680920 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.680920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.034792
Printed all double excitations greater than 0.196951
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.081141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461957 12.570494
2 0.489185 13.311396
3 1.089739 29.653304
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.089739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461985 12.571256
2 0.489212 13.312147
3 1.089223 29.639273
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.089223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461984 12.571211
2 0.489211 13.312102
3 1.089254 29.640099
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.856951666075304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1924 %
Double Excitation Contribution (+/-): 0.2407 % / 0.5669 %
||T1||/||T2|| : 11.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700760 |
| 3 7 | 1 1 | 63 | | 0.700760 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.021073 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020476 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026514 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020476 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026514 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.021073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.2056 % / 0.6914 %
||T1||/||T2|| : 10.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.702806 |
| 3 7 | 1 1 | 63 | | -0.702806 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026974 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026815 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026974 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2030 %
Double Excitation Contribution (+/-): 0.0809 % / 96.7161 %
||T1||/||T2|| : 0.1819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.131280 |
| 1 5 | 2 1 | 44 | | -0.041589 |
| 5 1 | 1 2 | 15 | | -0.113154 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.680048 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.680048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.035794
Printed all double excitations greater than 0.196771
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= 0.489211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460902 12.541779
2 0.488212 13.284916
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= 0.488212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460900 12.541719
2 0.488209 13.284856
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.457995794821926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2177 %
Double Excitation Contribution (+/-): 0.2325 % / 0.5498 %
||T1||/||T2|| : 11.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700847 |
| 3 7 | 1 1 | 63 | | 0.700847 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020385 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019851 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025856 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019851 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025856 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1310 %
Double Excitation Contribution (+/-): 0.1993 % / 0.6698 %
||T1||/||T2|| : 10.6803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.702905 |
| 3 7 | 1 1 | 63 | | -0.702905 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026218 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026128 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026218 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018644
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460865 12.540768
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.485340535930533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2186 %
Double Excitation Contribution (+/-): 0.2322 % / 0.5492 %
||T1||/||T2|| : 11.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700850 |
| 3 7 | 1 1 | 63 | | 0.700850 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020364 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019831 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025832 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019831 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025832 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017679
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.274583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5089751924 13.8499195140
2 0.6177899662 16.8109201308
3 1.0294213631 28.0119802249
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.437230098740514
@@ 6 2 -196.328415324969399
@@ 6 3 -195.916783928066621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8405 %
Double Excitation Contribution : 3.1595 %
||T1||/||T2|| : 5.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.959694 |
| 1 6 | 2 1 | 40 | | 0.209708 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037856 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.083861 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.062175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9156 %
Double Excitation Contribution : 4.0844 %
||T1||/||T2|| : 4.8460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | -0.207594 |
| 1 6 | 2 1 | 40 | | 0.954987 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.042506 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.049486 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.099583 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0638 %
Double Excitation Contribution : 99.9362 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | -0.019222 |
| 5 2 | 1 1 | 15 | | -0.013892 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.572075 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.776851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.005054
Printed all double excitations greater than 0.199936
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.029421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508512 13.837327
2 0.617358 16.799156
3 1.047588 28.506316
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.047588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508542 13.838128
2 0.617385 16.799888
3 1.046359 28.472866
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508539 13.838060
2 0.617382 16.799815
3 1.046438 28.475018
Converged root to diff. -0.000079 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.899767615781400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8838 %
Double Excitation Contribution : 3.1162 %
||T1||/||T2|| : 5.5759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.959797 |
| 1 6 | 2 1 | 40 | | 0.210261 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037571 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.082873 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0069 %
Double Excitation Contribution : 3.9931 %
||T1||/||T2|| : 4.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | -0.208266 |
| 1 6 | 2 1 | 40 | | 0.955319 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.040660 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.047739 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.098397 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.075528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0814 %
Double Excitation Contribution : 99.9186 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | -0.021126 |
| 5 2 | 1 1 | 15 | | -0.016559 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.588925 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.764403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.005707
Printed all double excitations greater than 0.199919
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.617382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507925 13.821353
2 0.616794 16.783818
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= 0.616794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507925 13.821329
2 0.616793 16.783792
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.329412270437786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9497 %
Double Excitation Contribution : 3.0503 %
||T1||/||T2|| : 5.6377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.959958 |
| 1 6 | 2 1 | 40 | | 0.211086 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037117 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081389 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1379 %
Double Excitation Contribution : 3.8621 %
||T1||/||T2|| : 4.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | -0.209254 |
| 1 6 | 2 1 | 40 | | 0.955791 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.045342 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.096615 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.073785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039304
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507799 13.817901
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507798 13.817896
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.438406950486780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9638 %
Double Excitation Contribution : 3.0362 %
||T1||/||T2|| : 5.6512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.960020 |
| 1 6 | 2 1 | 40 | | 0.211139 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037017 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081072 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034849
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.253452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4870792902 13.2541017061
2 0.6092871873 16.5795477481
3 1.0116475745 27.5283308338
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.459126000962101
@@ 6 2 -196.336918103843374
@@ 6 3 -195.934557716688659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0657 %
Double Excitation Contribution (+/-): 0.2451 % / 0.6892 %
||T1||/||T2|| : 10.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.983389 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038394 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024790 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8102 %
Double Excitation Contribution (+/-): 0.2982 % / 0.8917 %
||T1||/||T2|| : 9.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.983004 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.022412 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044693 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030981 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2727 %
Double Excitation Contribution (+/-): 5.5509 % / 94.1764 %
||T1||/||T2|| : 0.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | -0.018164 |
| 1 6 | 2 1 | 40 | | 0.042097 |
| 2 5 | 1 1 | 32 | | -0.018147 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.407351 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.307710 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.230384 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.794331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.010444
Printed all double excitations greater than 0.199727
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.011648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486608 13.241274
2 0.608796 16.566195
3 1.028661 27.991300
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486657 13.242603
2 0.608826 16.566995
3 1.027561 27.961356
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486654 13.242516
2 0.608822 16.566886
3 1.027632 27.963303
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.918572799867320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0796 %
Double Excitation Contribution (+/-): 0.2414 % / 0.6789 %
||T1||/||T2|| : 10.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.983420 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037904 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024337 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8383 %
Double Excitation Contribution (+/-): 0.2903 % / 0.8715 %
||T1||/||T2|| : 9.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.983089 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044109 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030438 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2487 %
Double Excitation Contribution (+/-): 6.6007 % / 93.1507 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | -0.016449 |
| 1 6 | 2 1 | 40 | | 0.038309 |
| 2 5 | 1 1 | 32 | | -0.020555 |
| 5 2 | 1 1 | 15 | | 0.012012 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.385023 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.325161 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.251311 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.791214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.009973
Printed all double excitations greater than 0.199751
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= 0.608822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486007 13.224923
2 0.608156 16.548773
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= 0.608156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486006 13.224883
2 0.608154 16.548722
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.338050937080737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0985 %
Double Excitation Contribution (+/-): 0.2365 % / 0.6650 %
||T1||/||T2|| : 10.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.983456 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037241 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023744 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8780 %
Double Excitation Contribution (+/-): 0.2793 % / 0.8427 %
||T1||/||T2|| : 9.3875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.983207 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.043249 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029636 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.038315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021185
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485857 13.220850
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485857 13.220842
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.460348272999624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.2353 % / 0.6614 %
||T1||/||T2|| : 10.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.983476 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037072 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023595 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018938
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.274583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5089751924 13.8499195140
2 0.6177899662 16.8109201309
3 1.0294213631 28.0119802251
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.437230098740770
@@ 7 2 -196.328415324969001
@@ 7 3 -195.916783928057328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8405 %
Double Excitation Contribution : 3.1595 %
||T1||/||T2|| : 5.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.959694 |
| 1 7 | 2 1 | 43 | | 0.209708 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.062175 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037856 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.083861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9156 %
Double Excitation Contribution : 4.0844 %
||T1||/||T2|| : 4.8460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | -0.207594 |
| 1 7 | 2 1 | 43 | | 0.954987 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.049486 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.042506 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076701 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.099583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0638 %
Double Excitation Contribution : 99.9362 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | -0.019222 |
| 5 3 | 1 1 | 18 | | -0.013892 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.572069 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.776857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.005054
Printed all double excitations greater than 0.199936
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.029421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508512 13.837327
2 0.617358 16.799156
3 1.047588 28.506316
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.047588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508542 13.838128
2 0.617385 16.799888
3 1.046359 28.472866
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508539 13.838060
2 0.617382 16.799815
3 1.046438 28.475018
Converged root to diff. -0.000079 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.899767615784270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8838 %
Double Excitation Contribution : 3.1162 %
||T1||/||T2|| : 5.5759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.959797 |
| 1 7 | 2 1 | 43 | | 0.210261 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061233 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037571 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.082873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0069 %
Double Excitation Contribution : 3.9931 %
||T1||/||T2|| : 4.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | -0.208266 |
| 1 7 | 2 1 | 43 | | 0.955319 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.047739 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.040660 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.075528 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.098397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0814 %
Double Excitation Contribution : 99.9186 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | -0.021126 |
| 5 3 | 1 1 | 18 | | -0.016559 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.588924 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.764404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.005707
Printed all double excitations greater than 0.199919
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.617382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507925 13.821353
2 0.616794 16.783818
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= 0.616794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507925 13.821329
2 0.616793 16.783792
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.329412270437786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9497 %
Double Excitation Contribution : 3.0503 %
||T1||/||T2|| : 5.6377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.959958 |
| 1 7 | 2 1 | 43 | | 0.211086 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059844 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037117 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1379 %
Double Excitation Contribution : 3.8621 %
||T1||/||T2|| : 4.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | -0.209254 |
| 1 7 | 2 1 | 43 | | 0.955791 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.045342 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.073785 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.096615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039304
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507799 13.817901
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507798 13.817896
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.438406950486780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9638 %
Double Excitation Contribution : 3.0362 %
||T1||/||T2|| : 5.6512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.960020 |
| 1 7 | 2 1 | 43 | | 0.211139 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059549 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037017 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034849
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.253452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4870792902 13.2541017060
2 0.6092871873 16.5795477480
3 1.0116475745 27.5283308351
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.459126000965796
@@ 7 2 -196.336918103844113
@@ 7 3 -195.934557716639063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0657 %
Double Excitation Contribution (+/-): 0.2451 % / 0.6892 %
||T1||/||T2|| : 10.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.983389 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024790 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032271 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8102 %
Double Excitation Contribution (+/-): 0.2982 % / 0.8917 %
||T1||/||T2|| : 9.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.983004 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.022412 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030981 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039715 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2727 %
Double Excitation Contribution (+/-): 5.5509 % / 94.1764 %
||T1||/||T2|| : 0.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.018164 |
| 1 7 | 2 1 | 43 | | -0.042097 |
| 3 5 | 1 1 | 32 | | 0.018147 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.307719 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.230384 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.407360 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.794322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.010444
Printed all double excitations greater than 0.199727
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.011648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486608 13.241274
2 0.608796 16.566195
3 1.028661 27.991300
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486657 13.242603
2 0.608826 16.566995
3 1.027561 27.961356
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486654 13.242516
2 0.608822 16.566886
3 1.027632 27.963303
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.918572799883037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0796 %
Double Excitation Contribution (+/-): 0.2414 % / 0.6789 %
||T1||/||T2|| : 10.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.983420 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024337 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031802 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8383 %
Double Excitation Contribution (+/-): 0.2903 % / 0.8715 %
||T1||/||T2|| : 9.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.983089 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030438 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039151 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2487 %
Double Excitation Contribution (+/-): 6.6007 % / 93.1507 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.016449 |
| 1 7 | 2 1 | 43 | | -0.038309 |
| 3 5 | 1 1 | 32 | | 0.020555 |
| 5 3 | 1 1 | 18 | | -0.012012 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.325159 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.251311 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.385022 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.791216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.009973
Printed all double excitations greater than 0.199751
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= 0.608822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486007 13.224923
2 0.608156 16.548773
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= 0.608156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486006 13.224883
2 0.608154 16.548722
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.338050937082272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0985 %
Double Excitation Contribution (+/-): 0.2365 % / 0.6650 %
||T1||/||T2|| : 10.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.983456 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023744 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031163 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8780 %
Double Excitation Contribution (+/-): 0.2793 % / 0.8427 %
||T1||/||T2|| : 9.3875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.983207 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029636 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.038315 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.043249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021185
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485857 13.220850
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485857 13.220842
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.460348272998800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.2353 % / 0.6614 %
||T1||/||T2|| : 10.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.983476 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023595 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031001 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018938
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.299968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5039321945 13.7126925611
2 0.5089804619 13.8500629048
3 1.0477918168 28.5118656980
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.442273096621847
@@ 8 2 -196.437224829225556
@@ 8 3 -195.898413474389059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7759 %
Double Excitation Contribution : 3.2241 %
||T1||/||T2|| : 5.4787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694929 |
| 3 6 | 1 1 | 24 | | 0.694929 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061935 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.053023 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.053023 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.061935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9209 %
Double Excitation Contribution : 3.0791 %
||T1||/||T2|| : 5.6104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.695366 |
| 3 6 | 1 1 | 24 | | 0.695366 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.062081 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049895 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.049895 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.062081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0056 %
Double Excitation Contribution : 99.9944 %
||T1||/||T2|| : 0.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.004065 |
| 2 7 | 3 1 | 33 | | -0.002834 |
| 3 6 | 2 1 | 25 | | 0.004065 |
| 3 6 | 3 1 | 26 | | -0.002834 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.655112 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.228616 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.655127 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.228613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.047792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503425 13.698898
2 0.508458 13.835847
3 1.065825 29.002566
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.065825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503456 13.699737
2 0.508490 13.836710
3 1.064640 28.970335
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503454 13.699671
2 0.508487 13.836641
3 1.064719 28.972464
Converged root to diff. -0.000078 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.881486783549803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8243 %
Double Excitation Contribution : 3.1757 %
||T1||/||T2|| : 5.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695103 |
| 3 6 | 1 1 | 24 | | 0.695103 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061175 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052271 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.052271 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.061175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9674 %
Double Excitation Contribution : 3.0326 %
||T1||/||T2|| : 5.6546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.695533 |
| 3 6 | 1 1 | 24 | | 0.695533 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.061310 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049154 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.049154 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.061310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0056 %
Double Excitation Contribution : 99.9944 %
||T1||/||T2|| : 0.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.004130 |
| 2 7 | 3 1 | 33 | | -0.002835 |
| 3 6 | 2 1 | 25 | | 0.004130 |
| 3 6 | 3 1 | 26 | | -0.002835 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.654483 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | 0.228652 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.654502 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | 0.228652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502644 13.677647
2 0.507651 13.813882
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= 0.507651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502643 13.677615
2 0.507650 13.813849
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.438555671461160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9126 %
Double Excitation Contribution : 3.0874 %
||T1||/||T2|| : 5.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695421 |
| 3 6 | 1 1 | 24 | | 0.695421 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059814 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050931 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.050931 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.059814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0521 %
Double Excitation Contribution : 2.9479 %
||T1||/||T2|| : 5.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.695837 |
| 3 6 | 1 1 | 24 | | 0.695837 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059923 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047840 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047840 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034339
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502636 13.677422
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.443569248903430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9126 %
Double Excitation Contribution : 3.0874 %
||T1||/||T2|| : 5.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695421 |
| 3 6 | 1 1 | 24 | | 0.695421 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059814 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050931 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.050931 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.059814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035142
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.255043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4895738052 13.3219809114
2 0.5115269432 13.9193561851
3 0.9987264048 27.1767279224
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.456631485987771
@@ 8 2 -196.434678347953934
@@ 8 3 -195.947478886322273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0925 %
Double Excitation Contribution (+/-): 0.2080 % / 0.6995 %
||T1||/||T2|| : 10.4497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702769 |
| 3 6 | 1 1 | 24 | | 0.702769 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.028734 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025582 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.025582 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0209 %
Double Excitation Contribution (+/-): 0.2240 % / 0.7551 %
||T1||/||T2|| : 10.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702881 |
| 3 6 | 1 1 | 24 | | -0.702881 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028780 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027073 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027073 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution (+/-): 6.1716 % / 93.8034 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.004878 |
| 2 7 | 2 1 | 32 | | 0.007747 |
| 2 7 | 3 1 | 33 | | -0.005851 |
| 3 6 | 1 1 | 24 | | 0.004878 |
| 3 6 | 2 1 | 25 | | -0.007747 |
| 3 6 | 3 1 | 26 | | 0.005851 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.241024 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.635857 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.219205 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.635857 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.219205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.003161
Printed all double excitations greater than 0.199975
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.998726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489021 13.306950
2 0.511004 13.905128
3 1.017484 27.687146
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.017484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489057 13.307911
2 0.511037 13.906036
3 1.016225 27.652886
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489053 13.307806
2 0.511034 13.905932
3 1.016310 27.655198
Converged root to diff. -0.000085 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.929895418054087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1067 %
Double Excitation Contribution (+/-): 0.2048 % / 0.6885 %
||T1||/||T2|| : 10.5331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702819 |
| 3 6 | 1 1 | 24 | | 0.702819 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.028371 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025217 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.025217 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0365 %
Double Excitation Contribution (+/-): 0.2204 % / 0.7431 %
||T1||/||T2|| : 10.1382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702936 |
| 3 6 | 1 1 | 24 | | -0.702936 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028405 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026692 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026692 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0239 %
Double Excitation Contribution (+/-): 5.2359 % / 94.7402 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.003973 |
| 2 7 | 2 1 | 32 | | 0.007909 |
| 2 7 | 3 1 | 33 | | -0.005834 |
| 3 6 | 1 1 | 24 | | 0.003973 |
| 3 6 | 2 1 | 25 | | -0.007909 |
| 3 6 | 3 1 | 26 | | 0.005834 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.220509 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.638355 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.220433 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.638355 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.220433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.003092
Printed all double excitations greater than 0.199976
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488240 13.285698
2 0.510266 13.885050
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= 0.510266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488239 13.285652
2 0.510264 13.885003
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.435940797871382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1301 %
Double Excitation Contribution (+/-): 0.1995 % / 0.6704 %
||T1||/||T2|| : 10.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702902 |
| 3 6 | 1 1 | 24 | | 0.702902 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027772 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024618 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024618 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0621 %
Double Excitation Contribution (+/-): 0.2147 % / 0.7232 %
||T1||/||T2|| : 10.2774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.703028 |
| 3 6 | 1 1 | 24 | | -0.703028 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.027791 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026064 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026064 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019369
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488212 13.284937
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.457992831710470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1309 %
Double Excitation Contribution (+/-): 0.1993 % / 0.6698 %
||T1||/||T2|| : 10.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702905 |
| 3 6 | 1 1 | 24 | | 0.702905 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027751 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024599 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024599 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018645
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -196.4599159807
Total MP2 energy: -196.9332919003
Total CC2 energy: -196.9349155926
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8509211 | 23.15474 | 186755.589 | 98.33 |
| ^1Ag | 2 | 0.9828025 | 26.74342 | 215700.220 | 97.56 |
| ^1Ag | 3 | 1.3442638 | 36.57928 | 295031.809 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7866290 | 21.40526 | 172645.102 | 99.49 |
| ^3Ag | 2 | 0.8208527 | 22.33654 | 180156.339 | 99.39 |
| ^3Ag | 3 | 1.2500670 | 34.01605 | 274357.998 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4644919 | 12.63947 | 101944.196 | 96.92 |
| ^1B3u | 2 | 1.2835994 | 34.92852 | 281717.496 | 97.16 |
| ^1B3u | 3 | 1.3172379 | 35.84387 | 289100.298 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4462424 | 12.14287 | 97938.888 | 98.98 |
| ^3B3u | 2 | 1.2378306 | 33.68308 | 271672.406 | 99.17 |
| ^3B3u | 3 | 1.3077032 | 35.58441 | 287007.669 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4644919 | 12.63947 | 101944.196 | 96.92 |
| ^1B2u | 2 | 1.2835994 | 34.92852 | 281717.496 | 97.16 |
| ^1B2u | 3 | 1.3172379 | 35.84387 | 289100.298 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4462424 | 12.14287 | 97938.888 | 98.98 |
| ^3B2u | 2 | 1.2378306 | 33.68308 | 271672.406 | 99.17 |
| ^3B2u | 3 | 1.3077032 | 35.58441 | 287007.669 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8449137 | 22.99127 | 185437.122 | 98.04 |
| ^1B1g | 2 | 0.8509205 | 23.15473 | 186755.467 | 97.86 |
| ^1B1g | 3 | 1.5486504 | 42.14092 | 339889.465 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8208523 | 22.33653 | 180156.253 | 99.39 |
| ^3B1g | 2 | 0.8454572 | 23.00606 | 185556.401 | 99.31 |
| ^3B1g | 3 | 1.5361881 | 41.80181 | 337154.323 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5002852 | 13.61345 | 109799.912 | 97.71 |
| ^1B1u | 2 | 0.5335526 | 14.51870 | 117101.250 | 97.47 |
| ^1B1u | 3 | 1.2588186 | 34.25420 | 276278.739 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4577797 | 12.45682 | 100471.035 | 99.34 |
| ^3B1u | 2 | 0.4848466 | 13.19335 | 106411.519 | 99.27 |
| ^3B1u | 3 | 1.2142921 | 33.04257 | 266506.298 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5051611 | 13.74613 | 110870.038 | 97.70 |
| ^1B2g | 2 | 0.6131079 | 16.68351 | 134561.630 | 97.19 |
| ^1B2g | 3 | 1.3862708 | 37.72235 | 304251.280 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4827522 | 13.13635 | 105951.853 | 99.25 |
| ^3B2g | 2 | 0.6036589 | 16.42640 | 132487.821 | 99.10 |
| ^3B2g | 3 | 1.3730563 | 37.36276 | 301351.012 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5051611 | 13.74613 | 110870.045 | 97.70 |
| ^1B3g | 2 | 0.6131080 | 16.68352 | 134561.660 | 97.19 |
| ^1B3g | 3 | 1.3862702 | 37.72233 | 304251.129 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4827521 | 13.13635 | 105951.837 | 99.25 |
| ^3B3g | 2 | 0.6036590 | 16.42640 | 132487.844 | 99.10 |
| ^3B3g | 3 | 1.3730549 | 37.36272 | 301350.717 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5002854 | 13.61346 | 109799.957 | 97.71 |
| ^1Au | 2 | 0.5050250 | 13.74243 | 110840.178 | 97.78 |
| ^1Au | 3 | 1.8129337 | 49.33244 | 397892.959 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4848466 | 13.19335 | 106411.519 | 99.27 |
| ^3Au | 2 | 0.5071273 | 13.79964 | 111301.584 | 99.22 |
| ^3Au | 3 | 1.8129233 | 49.33215 | 397890.677 | 0.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0839945103
2 ^1Ag -195.9521130653
3 ^1Ag -195.5906517487
1 ^3Ag -196.1482866208
2 ^3Ag -196.1140629087
3 ^3Ag -195.6848485626
1 ^1B3u -196.4704236564
2 ^1B3u -195.6513162224
3 ^1B3u -195.6176777030
1 ^3B3u -196.4886731826
2 ^3B3u -195.6970850183
3 ^3B3u -195.6272124200
1 ^1B2u -196.4704236564
2 ^1B2u -195.6513162224
3 ^1B2u -195.6176777030
1 ^3B2u -196.4886731826
2 ^3B2u -195.6970850183
3 ^3B2u -195.6272124200
1 ^1B1g -196.0900018899
2 ^1B1g -196.0839950650
3 ^1B1g -195.3862652256
1 ^3B1g -196.1140633002
2 ^3B1g -196.0894584147
3 ^3B1g -195.3987274506
1 ^1B1u -196.4346303796
2 ^1B1u -196.4013630333
3 ^1B1u -195.6760970243
1 ^3B1u -196.4771358696
2 ^3B1u -196.4500690307
3 ^3B1u -195.7206235398
1 ^1B2g -196.4297545256
2 ^1B2g -196.3218076903
3 ^1B2g -195.5486447491
1 ^3B2g -196.4521634234
2 ^3B2g -196.3312566588
3 ^3B2g -195.5618593419
1 ^1B3g -196.4297544928
2 ^1B3g -196.3218075533
3 ^1B3g -195.5486454329
1 ^3B3g -196.4521634998
2 ^3B3g -196.3312565530
3 ^3B3g -195.5618606855
1 ^1Au -196.4346301718
2 ^1Au -196.4298905762
3 ^1Au -195.1219818597
1 ^3Au -196.4500690307
2 ^3Au -196.4277882569
3 ^3Au -195.1219922560
Total SCF energy: -196.4599159807
Total RSTAR energy: -196.9349155926
Total CCSD energy: -196.9370720942
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8485812 | 23.09107 | 186242.046 | 97.98 |
| ^1Ag | 2 | 0.9895620 | 26.92735 | 217183.749 | 97.48 |
| ^1Ag | 3 | 1.2363204 | 33.64199 | 271340.967 | 0.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7847693 | 21.35466 | 172236.959 | 99.48 |
| ^3Ag | 2 | 0.8193715 | 22.29623 | 179831.263 | 99.35 |
| ^3Ag | 3 | 1.2483289 | 33.96876 | 273976.519 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4710686 | 12.81843 | 103387.607 | 96.96 |
| ^1B3u | 2 | 1.2652461 | 34.42910 | 277689.419 | 2.60 |
| ^1B3u | 3 | 1.2818098 | 34.87982 | 281324.738 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4522977 | 12.30765 | 99267.870 | 99.09 |
| ^3B3u | 2 | 1.2159770 | 33.08842 | 266876.093 | 0.60 |
| ^3B3u | 3 | 1.2371210 | 33.66378 | 271516.678 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4710686 | 12.81843 | 103387.607 | 96.96 |
| ^1B2u | 2 | 1.2652461 | 34.42910 | 277689.419 | 2.60 |
| ^1B2u | 3 | 1.2818098 | 34.87982 | 281324.738 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4522977 | 12.30765 | 99267.870 | 99.09 |
| ^3B2u | 2 | 1.2159770 | 33.08842 | 266876.093 | 0.60 |
| ^3B2u | 3 | 1.2371210 | 33.66378 | 271516.678 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8432106 | 22.94493 | 185063.334 | 97.65 |
| ^1B1g | 2 | 0.8485815 | 23.09108 | 186242.116 | 97.32 |
| ^1B1g | 3 | 1.2363211 | 33.64201 | 271341.108 | 0.25 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8193720 | 22.29625 | 179831.372 | 99.35 |
| ^3B1g | 2 | 0.8432605 | 22.94629 | 185074.290 | 99.24 |
| ^3B1g | 3 | 1.1963804 | 32.55517 | 262575.154 | 0.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5008120 | 13.62779 | 109915.523 | 97.42 |
| ^1B1u | 2 | 0.5348788 | 14.55479 | 117392.333 | 97.23 |
| ^1B1u | 3 | 1.2647289 | 34.41502 | 277575.908 | 90.39 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4579452 | 12.46132 | 100507.352 | 99.35 |
| ^3B1u | 2 | 0.4857692 | 13.21845 | 106614.019 | 99.28 |
| ^3B1u | 3 | 1.2179804 | 33.14293 | 267315.789 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5063306 | 13.77796 | 111126.728 | 97.46 |
| ^1B2g | 2 | 0.6153639 | 16.74490 | 135056.774 | 96.97 |
| ^1B2g | 3 | 1.2745833 | 34.68318 | 279738.704 | 1.60 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4839579 | 13.16916 | 106216.483 | 99.25 |
| ^3B2g | 2 | 0.6059151 | 16.48779 | 132982.989 | 99.13 |
| ^3B2g | 3 | 1.2534521 | 34.10817 | 275100.943 | 1.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5063306 | 13.77796 | 111126.728 | 97.46 |
| ^1B3g | 2 | 0.6153639 | 16.74490 | 135056.774 | 96.97 |
| ^1B3g | 3 | 1.2745833 | 34.68318 | 279738.704 | 1.60 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4839579 | 13.16916 | 106216.483 | 99.25 |
| ^3B3g | 2 | 0.6059151 | 16.48779 | 132982.989 | 99.13 |
| ^3B3g | 3 | 1.2534521 | 34.10817 | 275100.942 | 1.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5008119 | 13.62778 | 109915.505 | 97.42 |
| ^1Au | 2 | 0.5056549 | 13.75957 | 110978.413 | 97.54 |
| ^1Au | 3 | 1.2999682 | 35.37393 | 285310.029 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4857692 | 13.21845 | 106614.019 | 99.28 |
| ^3Au | 2 | 0.5080740 | 13.82540 | 111509.363 | 99.22 |
| ^3Au | 3 | 1.2550428 | 34.15145 | 275450.055 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0884908848
2 ^1Ag -195.9475101140
3 ^1Ag -195.7007516701
1 ^3Ag -196.1523027574
2 ^3Ag -196.1177005623
3 ^3Ag -195.6887432120
1 ^1B3u -196.4660034897
2 ^1B3u -195.6718259951
3 ^1B3u -195.6552622595
1 ^3B3u -196.4847743944
2 ^3B3u -195.7210951338
3 ^3B3u -195.6999510718
1 ^1B2u -196.4660034897
2 ^1B2u -195.6718259951
3 ^1B2u -195.6552622595
1 ^3B2u -196.4847743944
2 ^3B2u -195.7210951338
3 ^3B2u -195.6999510718
1 ^1B1g -196.0938614936
2 ^1B1g -196.0884905693
3 ^1B1g -195.7007510256
1 ^3B1g -196.1177000679
2 ^3B1g -196.0938115745
3 ^3B1g -195.7406916503
1 ^1B1u -196.4362601174
2 ^1B1u -196.4021932634
3 ^1B1u -195.6723431889
1 ^3B1u -196.4791269005
2 ^3B1u -196.4513028759
3 ^3B1u -195.7190917307
1 ^1B2g -196.4307414594
2 ^1B2g -196.3217081471
3 ^1B2g -195.6624887619
1 ^3B2g -196.4531141845
2 ^3B2g -196.3311570063
3 ^3B2g -195.6836199602
1 ^1B3g -196.4307414593
2 ^1B3g -196.3217081473
3 ^1B3g -195.6624887619
1 ^3B3g -196.4531141847
2 ^3B3g -196.3311570063
3 ^3B3g -195.6836199606
1 ^1Au -196.4362601998
2 ^1Au -196.4314172352
3 ^1Au -195.6371039376
1 ^3Au -196.4513028759
2 ^3Au -196.4289980467
3 ^3Au -195.6820292875
Total SCF energy: -196.4599159807
Total RSTAR energy: -196.9370720942
Total CC3 energy: -196.9462052912
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8492451 | 23.10913 | 186387.756 | 97.58 |
| ^1Ag | 2 | 0.9880052 | 26.88499 | 216842.078 | 96.52 |
| ^1Ag | 3 | 1.0383282 | 28.25435 | 227886.706 | 0.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7873225 | 21.42413 | 172797.309 | 99.39 |
| ^3Ag | 2 | 0.8209816 | 22.34005 | 180184.632 | 99.21 |
| ^3Ag | 3 | 1.0709556 | 29.14218 | 235047.584 | 0.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4733499 | 12.88051 | 103888.288 | 96.15 |
| ^1B3u | 2 | 1.0468688 | 28.48675 | 229761.142 | 0.06 |
| ^1B3u | 3 | 1.1670442 | 31.75689 | 256136.586 | 3.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4552003 | 12.38663 | 99904.918 | 98.83 |
| ^3B3u | 2 | 1.0153577 | 27.62929 | 222845.264 | 0.05 |
| ^3B3u | 3 | 1.0548147 | 28.70297 | 231505.060 | 1.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4733499 | 12.88051 | 103888.288 | 96.15 |
| ^1B2u | 2 | 1.0468688 | 28.48675 | 229761.142 | 0.06 |
| ^1B2u | 3 | 1.1670442 | 31.75689 | 256136.586 | 3.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4552003 | 12.38663 | 99904.918 | 98.83 |
| ^3B2u | 2 | 1.0153577 | 27.62929 | 222845.264 | 0.05 |
| ^3B2u | 3 | 1.0548147 | 28.70297 | 231505.060 | 1.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8443834 | 22.97684 | 185320.739 | 97.13 |
| ^1B1g | 2 | 0.8492455 | 23.10915 | 186387.842 | 96.69 |
| ^1B1g | 3 | 1.0383283 | 28.25435 | 227886.709 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8209800 | 22.34000 | 180184.286 | 99.21 |
| ^3B1g | 2 | 0.8443693 | 22.97646 | 185317.637 | 99.06 |
| ^3B1g | 3 | 0.9932601 | 27.02798 | 217995.401 | 0.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5026401 | 13.67753 | 110316.749 | 96.91 |
| ^1B1u | 2 | 0.5363367 | 14.59446 | 117712.300 | 96.63 |
| ^1B1u | 3 | 1.1019518 | 29.98563 | 241850.455 | 0.99 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4608648 | 12.54077 | 101148.121 | 99.22 |
| ^3B1u | 2 | 0.4882095 | 13.28486 | 107149.598 | 99.13 |
| ^3B1u | 3 | 1.0892536 | 29.64010 | 239063.536 | 3.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5077983 | 13.81790 | 111448.853 | 96.96 |
| ^1B2g | 2 | 0.6167930 | 16.78379 | 135370.420 | 96.14 |
| ^1B2g | 3 | 1.0464377 | 28.47502 | 229666.521 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4858570 | 13.22084 | 106633.289 | 99.10 |
| ^3B2g | 2 | 0.6081544 | 16.54872 | 133474.451 | 98.88 |
| ^3B2g | 3 | 1.0276325 | 27.96330 | 225539.260 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5077983 | 13.81790 | 111448.853 | 96.96 |
| ^1B3g | 2 | 0.6167930 | 16.78379 | 135370.420 | 96.14 |
| ^1B3g | 3 | 1.0464377 | 28.47502 | 229666.521 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4858570 | 13.22084 | 106633.289 | 99.10 |
| ^3B3g | 2 | 0.6081544 | 16.54872 | 133474.451 | 98.88 |
| ^3B3g | 3 | 1.0276325 | 27.96330 | 225539.260 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5026360 | 13.67742 | 110315.859 | 96.91 |
| ^1Au | 2 | 0.5076496 | 13.81385 | 111416.212 | 97.05 |
| ^1Au | 3 | 1.0647185 | 28.97246 | 233678.700 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4882125 | 13.28494 | 107150.249 | 99.13 |
| ^3Au | 2 | 0.5102645 | 13.88500 | 111990.111 | 99.06 |
| ^3Au | 3 | 1.0163099 | 27.65520 | 223054.233 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0969601817
2 ^1Ag -195.9582000794
3 ^1Ag -195.9078770501
1 ^3Ag -196.1588828117
2 ^3Ag -196.1252236949
3 ^3Ag -195.8752496900
1 ^1B3u -196.4728554196
2 ^1B3u -195.8993364905
3 ^1B3u -195.7791611220
1 ^3B3u -196.4910049858
2 ^3B3u -195.9308475517
3 ^3B3u -195.8913906165
1 ^1B2u -196.4728554196
2 ^1B2u -195.8993364905
3 ^1B2u -195.7791611220
1 ^3B2u -196.4910049858
2 ^3B2u -195.9308475517
3 ^3B2u -195.8913906165
1 ^1B1g -196.1018218652
2 ^1B1g -196.0969597872
3 ^1B1g -195.9078770362
1 ^3B1g -196.1252252678
2 ^3B1g -196.1018360015
3 ^3B1g -195.9529451497
1 ^1B1u -196.4435651920
2 ^1B1u -196.4098685835
3 ^1B1u -195.8442535260
1 ^3B1u -196.4853405359
2 ^3B1u -196.4579957948
3 ^3B1u -195.8569516661
1 ^1B2g -196.4384069505
2 ^1B2g -196.3294122704
3 ^1B2g -195.8997676158
1 ^3B2g -196.4603482730
2 ^3B2g -196.3380509371
3 ^3B2g -195.9185727999
1 ^1B3g -196.4384069505
2 ^1B3g -196.3294122704
3 ^1B3g -195.8997676158
1 ^3B3g -196.4603482730
2 ^3B3g -196.3380509371
3 ^3B3g -195.9185727999
1 ^1Au -196.4435692489
2 ^1Au -196.4385556715
3 ^1Au -195.8814867835
1 ^3Au -196.4579928317
2 ^3Au -196.4359407979
3 ^3Au -195.9298954181
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11788.321 3031.773
Date and time (Linux) : Wed Oct 9 12:21:56 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 16 minutes 29 seconds
Total wall time used in DALTON: 50 minutes 32 seconds
Date and time (Linux) : Wed Oct 9 12:21:56 2019
Host name : nazare077.cluster
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