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BSE-PES/Data/diatomics/F2/TZ/f2_f2-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:08:58 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 1.15000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.071650 0.000000 1.000000 0.000000
IC 14.071650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35914.69 MHz ( 1.197985 cm-1)
@ Nuclear repulsion energy : 35.217391304348 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.389348 -1.901557 -0.775682
Huckel EHT eigenvalues for symmetry : 2
-0.830088
Huckel EHT eigenvalues for symmetry : 3
-0.830088
Huckel EHT eigenvalues for symmetry : 5
-26.390474 -1.405894 -0.507444
Huckel EHT eigenvalues for symmetry : 6
-0.629912
Huckel EHT eigenvalues for symmetry : 7
-0.629912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:08:58 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.528538574 2.59D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998912
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.730833545 5.78D-01 -2.02D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995926
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.741812368 1.29D-01 -1.10D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999377
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.742796787 4.06D-02 -9.84D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998076
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.742872988 6.67D-03 -7.62D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998430
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.742875223 7.60D-04 -2.24D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998380
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.742875260 8.61D-05 -3.72D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998383
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.742875261 7.17D-06 -5.58D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998383
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.742875261 5.54D-07 -3.87D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.742875260887 5.54D-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 -26.40851118 -1.89786718 -0.82915046 0.68474521 0.90313340
2.00860577 2.72308491 3.23969250 4.02905945 6.55895724
6.90312112 8.70221506 8.95849380 10.26244635 13.49030992
22.16044603
2 B3u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341
7.26456770 8.80156033 8.90973034
3 B2u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341
7.26456770 8.80156033 8.90973034
4 B1g 2.00860577 6.90312112 8.70221506
5 B1u -26.40809895 -1.43447165 0.28641734 0.79769947 1.28248591
2.40162147 3.17072975 3.49812489 6.05045769 7.71068623
8.84247417 8.92306680 9.72932072 12.89617881 14.52914983
22.34861174
6 B2g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496
8.39949994 9.05951992 9.80481433
7 B3g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496
8.39949994 9.05951992 9.80481433
8 Au 2.40162147 7.71068623 8.92306680
E(LUMO) : 0.28641734 au (symmetry 5)
- E(HOMO) : -0.61576865 au (symmetry 6)
------------------------------------------
gap : 0.90218598 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.171 0.035
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.742875260887
@ Nuclear repulsion: 35.217391304348
@ Electronic energy: -233.960266565235
@ Final gradient norm: 0.000000553639
Date and time (Linux) : Wed Oct 9 10:08:58 2019
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7038 -0.0022 0.0012 -0.0355 -0.0187 -0.0000 0.0311
2 F :s -0.0112 0.6479 0.2041 0.2031 -0.0639 0.0000 0.0569
3 F :s 0.0038 -0.0005 -0.0096 0.5237 -0.0922 0.0000 -0.2676
4 F :s 0.0011 -0.0643 0.1374 -2.0431 0.0993 0.0000 0.6160
5 F :pz -0.0027 -0.1514 0.6396 0.0998 0.0474 -0.0000 -0.0728
6 F :pz 0.0014 -0.0060 0.0194 0.0928 0.9822 0.0000 0.8236
7 F :pz 0.0008 0.0342 -0.0389 -0.1479 -1.0653 0.0000 -0.4932
8 F :dxx 0.0009 -0.0013 0.0017 0.0515 -0.0023 0.0050 -0.0338
9 F :dyy 0.0009 -0.0013 0.0017 0.0515 -0.0023 -0.0050 -0.0338
10 F :dzz 0.0008 0.0036 -0.0061 0.0526 -0.0122 -0.0000 -0.0072
11 F :dxx 0.0015 -0.0014 -0.0031 0.3689 -0.0581 -0.3381 -0.4142
12 F :dyy 0.0015 -0.0014 -0.0031 0.3689 -0.0581 0.3381 -0.4142
13 F :dzz 0.0015 0.0126 -0.0269 0.3793 -0.0942 -0.0000 0.2271
14 F :fxxz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 0.0091 -0.0610
15 F :fyyz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 -0.0091 -0.0610
16 F :fzzz 0.0000 -0.0020 0.0015 -0.0059 -0.0673 0.0000 -0.0507
Orbital 8 9 10 11 12 13
1 F :s 0.6777 -0.0245 0.2746 0.0000 -0.0000 -0.0763
2 F :s 3.1012 -0.1783 0.7726 0.0000 -0.0000 -0.2233
3 F :s -0.9698 0.0432 -0.3188 -0.0000 0.0000 0.0617
4 F :s 0.5912 0.0972 -0.2349 -0.0000 0.0000 0.0624
5 F :pz 0.1253 2.5606 0.2078 0.0000 -0.0000 -0.2389
6 F :pz -0.3439 -4.0109 0.8920 0.0000 -0.0000 3.1732
7 F :pz -0.0088 -0.1482 -0.2257 0.0000 -0.0000 -0.4322
8 F :dxx -0.1384 0.0012 -0.1146 -0.0191 -0.4064 0.1473
9 F :dyy -0.1384 0.0012 -0.1146 0.0191 0.4064 0.1473
10 F :dzz -0.1384 -0.0017 0.0725 -0.0000 0.0000 -0.2181
11 F :dxx -0.7729 0.0570 -0.0152 -0.0205 0.1891 -0.0777
12 F :dyy -0.7729 0.0570 -0.0152 0.0205 -0.1891 -0.0777
13 F :dzz -0.7581 -0.0051 -0.1506 0.0000 0.0000 0.1404
14 F :fxxz 0.0355 0.2627 0.0412 -0.3435 0.0255 -0.5612
15 F :fyyz 0.0355 0.2627 0.0412 0.3435 -0.0255 -0.5612
16 F :fzzz 0.0122 0.3119 -0.3143 -0.0000 -0.0000 -0.4517
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187
2 F :px 0.0085 -0.8904 -0.1365 3.9775 -0.5887 0.0000 2.7365
3 F :px -0.0298 0.8733 -0.0358 0.2429 0.0448 -0.0000 -0.3380
4 F :dxz -0.0053 0.0004 0.0063 0.0026 -0.0601 0.0000 -0.4511
5 F :dxz -0.0213 0.0346 0.6039 0.1121 0.1045 -0.0000 0.2327
6 F :fxxx -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577
7 F :fxyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577
8 F :fxzz 0.0035 0.0614 0.0062 -0.2817 0.4813 -0.0000 -0.4511
Orbital 8
1 F :px 0.0855
2 F :px 1.6381
3 F :px -0.2445
4 F :dxz 0.6837
5 F :dxz -0.2860
6 F :fxxx -0.2977
7 F :fxyy -0.2977
8 F :fxzz -0.2662
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187
2 F :py 0.0085 -0.8904 -0.1365 3.9775 -0.5887 -0.0000 2.7365
3 F :py -0.0298 0.8733 -0.0358 0.2429 0.0448 0.0000 -0.3380
4 F :dyz -0.0053 0.0004 0.0063 0.0026 -0.0601 -0.0000 -0.4511
5 F :dyz -0.0213 0.0346 0.6039 0.1121 0.1045 0.0000 0.2327
6 F :fxxy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577
7 F :fyyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577
8 F :fyzz 0.0035 0.0614 0.0062 -0.2817 0.4813 0.0000 -0.4511
Orbital 8
1 F :py 0.0855
2 F :py 1.6381
3 F :py -0.2445
4 F :dyz 0.6837
5 F :dyz -0.2860
6 F :fxxy -0.2977
7 F :fyyy -0.2977
8 F :fyzz -0.2662
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0099 0.0382 0.8128
2 F :dxy 0.6762 0.0410 -0.3782
3 F :fxyz -0.0182 0.6870 -0.0510
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7034 0.0013 0.0070 0.0625 -0.1344 -0.0000 -0.2606
2 F :s -0.0127 0.7193 -0.2949 0.1111 -0.7103 -0.0000 -1.0070
3 F :s 0.0045 0.0030 -0.0077 -0.2222 -0.7452 0.0000 0.0554
4 F :s -0.0007 0.0389 -0.6907 -0.0050 6.6212 -0.0000 2.9279
5 F :pz -0.0034 0.1459 0.6886 -0.4626 0.1012 0.0000 -1.0053
6 F :pz 0.0035 -0.0172 -0.0668 -0.4554 0.3096 -0.0000 0.9284
7 F :pz 0.0020 -0.0293 0.6701 1.3251 -2.5720 0.0000 -1.3154
8 F :dxx 0.0010 0.0014 -0.0051 -0.0294 -0.0492 -0.0008 0.0323
9 F :dyy 0.0010 0.0014 -0.0051 -0.0294 -0.0492 0.0008 0.0323
10 F :dzz 0.0010 -0.0016 0.0045 -0.0167 -0.0675 -0.0000 0.0050
11 F :dxx 0.0020 0.0032 -0.0004 -0.1177 -0.5906 0.3736 -0.2417
12 F :dyy 0.0020 0.0032 -0.0004 -0.1177 -0.5906 -0.3736 -0.2417
13 F :dzz 0.0010 -0.0019 -0.0031 -0.2407 -0.5779 0.0000 0.6856
14 F :fxxz -0.0002 0.0004 0.0062 0.0275 -0.0182 0.0046 -0.0688
15 F :fyyz -0.0002 0.0004 0.0062 0.0275 -0.0182 -0.0046 -0.0688
16 F :fzzz 0.0000 0.0010 0.0077 0.0350 -0.0154 0.0000 -0.0885
Orbital 8 9 10 11 12
1 F :s -0.5285 0.1072 -0.0000 -0.0565 0.0000
2 F :s -2.5089 0.5488 -0.0000 -0.0940 0.0000
3 F :s 1.1849 -0.2230 0.0000 -0.1231 -0.0000
4 F :s -3.7873 -0.1356 0.0000 1.8223 -0.0000
5 F :pz -0.2606 -2.4609 0.0000 -0.0515 -0.0000
6 F :pz 0.2912 4.7644 0.0000 1.3446 0.0000
7 F :pz 1.2325 0.7471 -0.0000 -0.9191 0.0000
8 F :dxx 0.1455 -0.0100 0.0724 0.2125 0.4074
9 F :dyy 0.1455 -0.0100 -0.0724 0.2125 -0.4074
10 F :dzz 0.1288 -0.0402 0.0000 -0.4575 -0.0000
11 F :dxx 1.0811 -0.0984 -0.0089 -0.3126 -0.2288
12 F :dyy 1.0811 -0.0984 0.0089 -0.3126 0.2288
13 F :dzz 0.8332 -0.9153 -0.0000 0.1671 -0.0000
14 F :fxxz -0.0194 -0.1622 -0.3572 -0.2448 0.0765
15 F :fyyz -0.0194 -0.1622 0.3572 -0.2448 -0.0765
16 F :fzzz -0.0342 -0.3266 -0.0000 -0.2085 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274
2 F :px -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398
3 F :px 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815
4 F :dxz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963
5 F :dxz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567
6 F :fxxx 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406
7 F :fxyy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406
8 F :fxzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431
Orbital 8
1 F :px 0.4223
2 F :px -1.8475
3 F :px -0.0784
4 F :dxz -0.6292
5 F :dxz 0.7618
6 F :fxxx 0.3194
7 F :fxyy 0.3194
8 F :fxzz -0.1653
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274
2 F :py -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398
3 F :py 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815
4 F :dyz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963
5 F :dyz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567
6 F :fxxy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406
7 F :fyyy 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406
8 F :fyzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431
Orbital 8
1 F :py 0.4223
2 F :py -1.8475
3 F :py -0.0784
4 F :dyz -0.6292
5 F :dyz 0.7618
6 F :fxxy 0.3194
7 F :fyyy 0.3194
8 F :fyzz -0.1653
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0016 -0.1448 -0.8148
2 F :dxy 0.7472 0.0178 0.4576
3 F :fxyz 0.0091 0.7144 -0.1529
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:08:58 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.2791707104329646
Iter. 1: Coupled cluster CC2 energy : -199.2791461238738293
Iter. 2: Coupled cluster CC2 energy : -199.2834037226804469
Iter. 3: Coupled cluster CC2 energy : -199.2838622781478932
Iter. 4: Coupled cluster CC2 energy : -199.2838118710938886
Iter. 5: Coupled cluster CC2 energy : -199.2838088188174197
Iter. 6: Coupled cluster CC2 energy : -199.2838138517922744
Iter. 7: Coupled cluster CC2 energy : -199.2838135241451312
Iter. 8: Coupled cluster CC2 energy : -199.2838135067195253
Iter. 9: Coupled cluster CC2 energy : -199.2838135065280483
CC2 energy converged to within 0.10D-07 is -199.283813506528
Final 2-norm of the CC vector function: 4.56458689D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7428752609
Total MP2 energy: -199.2791707104
Total CC2 energy: -199.2838135065
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0862800289 29.5591832247
2 1.0952262586 29.8026225183
3 1.1395216601 31.0079617077
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.197533477675165
@@ 1 2 -198.188587247977608
@@ 1 3 -198.144291846459481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0759 %
Double Excitation Contribution : 4.9241 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.548742 |
| 5 5 | 1 2 | 68 | | -0.758808 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.058632 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.079716 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.079985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9299 %
Double Excitation Contribution : 3.0701 %
||T1||/||T2|| : 5.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.675827 |
| 7 7 | 1 1 | 89 | | 0.675827 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.036194 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.036194 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.054304 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.054304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4159 %
Double Excitation Contribution : 4.5841 %
||T1||/||T2|| : 4.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.643059 |
| 2 2 | 1 1 | 40 | | 0.263336 |
| 3 3 | 1 1 | 47 | | 0.263336 |
| 5 5 | 1 2 | 68 | | 0.342369 |
| 6 6 | 1 1 | 82 | | -0.367424 |
| 7 7 | 1 1 | 89 | | -0.367424 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.051661 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.053702 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.053702 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.048618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042821
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9893600868 26.9218574443
2 1.0319282220 28.0801953266
3 1.0622903183 28.9063899925
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.294453419712113
@@ 1 2 -198.251885284505164
@@ 1 3 -198.221523188274091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.2528 % / 0.5584 %
||T1||/||T2|| : 11.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.272891 |
| 3 3 | 1 1 | 47 | | 0.272891 |
| 5 5 | 1 2 | 68 | | 0.639641 |
| 6 6 | 1 1 | 82 | | 0.447648 |
| 7 7 | 1 1 | 89 | | 0.447648 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.020997 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.018792 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.018792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0165 %
Double Excitation Contribution (+/-): 0.3219 % / 0.6616 %
||T1||/||T2|| : 10.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.499957 |
| 5 5 | 1 2 | 68 | | 0.644464 |
| 5 5 | 2 2 | 69 | | -0.218764 |
| 6 6 | 1 1 | 82 | | -0.317682 |
| 7 7 | 1 1 | 89 | | -0.317682 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.023461 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.020562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1015 %
Double Excitation Contribution (+/-): 0.2846 % / 0.6139 %
||T1||/||T2|| : 10.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.288688 |
| 3 3 | 1 1 | 47 | | 0.288688 |
| 6 6 | 1 1 | 82 | | -0.640869 |
| 7 7 | 1 1 | 89 | | 0.640869 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.024218 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.021313 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.022302 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.021313 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.022302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018958
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3144079363 8.5554751541
2 0.9089780528 24.7345510327
3 1.0512331231 28.6055084076
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.969405570199257
@@ 2 2 -198.374835453743287
@@ 2 3 -198.232580383402222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9287 %
Double Excitation Contribution : 3.0713 %
||T1||/||T2|| : 5.6178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.964547 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.086108 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046454 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039047 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.038244 |
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.037202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5909 %
Double Excitation Contribution : 4.4091 %
||T1||/||T2|| : 4.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.953251 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.042321 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.043797 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.075905 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.048506 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.044682 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.043004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4892 %
Double Excitation Contribution : 5.5108 %
||T1||/||T2|| : 4.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.965035 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.050247 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.048207 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.061462 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.051959 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.123408 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.062260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046950
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2580530608 7.0219809849
2 0.8871147028 24.1396190162
3 1.0233940811 27.8479695399
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.025760445692697
@@ 2 2 -198.396698803727048
@@ 2 3 -198.260419425394332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0574 %
Double Excitation Contribution (+/-): 0.2579 % / 0.6847 %
||T1||/||T2|| : 10.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.971454 |
| 5 6 | 2 1 | 53 | | -0.201807 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.037863 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022055 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.024399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5784 %
Double Excitation Contribution (+/-): 0.4718 % / 0.9497 %
||T1||/||T2|| : 8.3273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.218105 |
| 5 6 | 2 1 | 53 | | 0.944197 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.039407 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.035638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8625 %
Double Excitation Contribution (+/-): 0.7946 % / 1.3429 %
||T1||/||T2|| : 6.7663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.954368 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.029360 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.055568 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030103 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.062314 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.031399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029240
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3144079363 8.5554751541
2 0.9089780528 24.7345510327
3 1.0512331231 28.6055084076
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.969405570199257
@@ 3 2 -198.374835453743287
@@ 3 3 -198.232580383402222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9287 %
Double Excitation Contribution : 3.0713 %
||T1||/||T2|| : 5.6178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.964547 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039047 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.086108 |
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.037202 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.038244 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5909 %
Double Excitation Contribution : 4.4091 %
||T1||/||T2|| : 4.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.953251 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.042321 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.075905 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.048506 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.043797 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.043004 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.044682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4892 %
Double Excitation Contribution : 5.5108 %
||T1||/||T2|| : 4.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.050247 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.048207 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.123408 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.062260 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.051959 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.061462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046950
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2580530608 7.0219809849
2 0.8871147028 24.1396190162
3 1.0233940811 27.8479695399
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.025760445692697
@@ 3 2 -198.396698803727077
@@ 3 3 -198.260419425394332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0574 %
Double Excitation Contribution (+/-): 0.2579 % / 0.6847 %
||T1||/||T2|| : 10.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.971454 |
| 5 7 | 2 1 | 56 | | -0.201807 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.037863 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.024399 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5784 %
Double Excitation Contribution (+/-): 0.4718 % / 0.9497 %
||T1||/||T2|| : 8.3273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.218105 |
| 5 7 | 2 1 | 56 | | 0.944197 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.039407 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.035638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8625 %
Double Excitation Contribution (+/-): 0.7946 % / 1.3429 %
||T1||/||T2|| : 6.7663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.954368 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.029360 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.055568 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.062314 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.031399 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029240
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0914884466 29.7009114810
2 1.0952260627 29.8026171876
3 1.1748554862 31.9694440258
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.192325059933779
@@ 4 2 -198.188587443875832
@@ 4 3 -198.108958020341788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9389 %
Double Excitation Contribution : 3.0611 %
||T1||/||T2|| : 5.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.667994 |
| 7 6 | 1 1 | 30 | | -0.667984 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.052126 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.052124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5999 %
Double Excitation Contribution : 3.4001 %
||T1||/||T2|| : 5.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.674677 |
| 7 6 | 1 1 | 30 | | 0.674675 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054214 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.054213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196571
Printed all double excitations greater than 0.036879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2139 %
Double Excitation Contribution : 5.7861 %
||T1||/||T2|| : 4.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.670390 |
| 3 2 | 1 1 | 10 | | 0.670444 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.091122 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.091129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194128
Printed all double excitations greater than 0.048109
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0622901882 28.9063864527
2 1.0924296089 29.7265218104
3 1.1660326923 31.7293635921
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.221523318360255
@@ 4 2 -198.191383897617214
@@ 4 3 -198.117780814206952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1015 %
Double Excitation Contribution (+/-): 0.2846 % / 0.6139 %
||T1||/||T2|| : 10.5023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.288691 |
| 3 2 | 1 1 | 10 | | 0.288689 |
| 6 7 | 1 1 | 37 | | 0.640868 |
| 7 6 | 1 1 | 30 | | 0.640868 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.021314 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.022303 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.021314 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.022303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8280 %
Double Excitation Contribution (+/-): 0.3745 % / 0.7975 %
||T1||/||T2|| : 9.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.674905 |
| 7 6 | 1 1 | 30 | | 0.674909 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.025175 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.026388 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.025175 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.026388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4674 %
Double Excitation Contribution (+/-): 0.9696 % / 1.5630 %
||T1||/||T2|| : 6.2036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.641574 |
| 3 2 | 1 1 | 10 | | 0.641507 |
| 6 7 | 1 1 | 37 | | -0.273901 |
| 7 6 | 1 1 | 30 | | -0.273882 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.043670 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.043675 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.047285 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.047280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031828
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7153902824 19.4667598349
2 0.9471117026 25.7722204295
3 1.0261630348 27.9233166028
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.568423224112706
@@ 5 2 -198.336701803915531
@@ 5 3 -198.257650471700032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0149 %
Double Excitation Contribution : 2.9851 %
||T1||/||T2|| : 5.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.232677 |
| 3 7 | 1 1 | 90 | | 0.232677 |
| 5 1 | 1 3 | 29 | | 0.911027 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.080132 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.047457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3455 %
Double Excitation Contribution : 3.6545 %
||T1||/||T2|| : 5.1346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.691956 |
| 3 7 | 1 1 | 90 | | -0.691956 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.060666 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.060666 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062844 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3524 %
Double Excitation Contribution : 4.6476 %
||T1||/||T2|| : 4.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.611322 |
| 3 7 | 1 1 | 90 | | 0.611322 |
| 5 1 | 1 3 | 29 | | -0.292268 |
| 5 1 | 2 3 | 30 | | -0.288730 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.071571 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.071571 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.060243 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.049155 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.049155 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043116
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4985410842 13.5659929878
2 0.8875827761 24.1523559397
3 0.9234943978 25.1295608737
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.785272422284550
@@ 5 2 -198.396230730387231
@@ 5 3 -198.360319108749707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4698 %
Double Excitation Contribution (+/-): 0.1474 % / 0.3828 %
||T1||/||T2|| : 13.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.966501 |
| 5 1 | 2 3 | 30 | | -0.228809 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9675 %
Double Excitation Contribution (+/-): 0.4336 % / 0.5989 %
||T1||/||T2|| : 9.7905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.683294 |
| 3 7 | 1 1 | 90 | | 0.683294 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.028526 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.028526 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.020994 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.024972 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.024972 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.020994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7577 %
Double Excitation Contribution (+/-): 0.4391 % / 0.8032 %
||T1||/||T2|| : 8.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.697166 |
| 3 7 | 1 1 | 90 | | 0.697166 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.029390 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.029390 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.025070 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.025070 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.027980 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.027980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5389222240 14.6648196977
2 0.8168703910 22.2281740604
3 1.0249618154 27.8906297584
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.744891282484843
@@ 6 2 -198.466943115485208
@@ 6 3 -198.258851691163471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6708 %
Double Excitation Contribution : 4.3292 %
||T1||/||T2|| : 4.7010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.958802 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.117733 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.050270 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.058283 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.047382 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.056235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195623
Printed all double excitations greater than 0.041613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0064 %
Double Excitation Contribution : 3.9936 %
||T1||/||T2|| : 4.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.971802 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.084908 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.047896 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.056762 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.045909 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.047584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2666 %
Double Excitation Contribution : 3.7334 %
||T1||/||T2|| : 5.0779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.953672 |
| 5 2 | 2 1 | 23 | | -0.207180 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.074764 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.040673 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.044938 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.047981 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.045109 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038644
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4929179036 13.4129784587
2 0.7972095110 21.6931742994
3 1.0157707986 27.6405294700
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.790895602934114
@@ 6 2 -198.486603995537223
@@ 6 3 -198.268042707928259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8471 %
Double Excitation Contribution (+/-): 0.2754 % / 0.8774 %
||T1||/||T2|| : 9.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.971221 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.048387 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.027174 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.023015 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.027429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6183 %
Double Excitation Contribution (+/-): 0.4969 % / 0.8849 %
||T1||/||T2|| : 8.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.982746 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.041518 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.040054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7483 %
Double Excitation Contribution (+/-): 0.4095 % / 0.8421 %
||T1||/||T2|| : 8.8823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.953496 |
| 5 2 | 2 1 | 23 | | -0.263559 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.035775 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.038118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022375
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5389222240 14.6648196977
2 0.8168703910 22.2281740604
3 1.0249618154 27.8906297584
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.744891282484872
@@ 7 2 -198.466943115485208
@@ 7 3 -198.258851691163471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6708 %
Double Excitation Contribution : 4.3292 %
||T1||/||T2|| : 4.7010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.958802 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.117733 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.050270 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.058283 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.047382 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.056235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195623
Printed all double excitations greater than 0.041613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0064 %
Double Excitation Contribution : 3.9936 %
||T1||/||T2|| : 4.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.971802 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.084908 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.047896 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.056762 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.047584 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.045909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2666 %
Double Excitation Contribution : 3.7334 %
||T1||/||T2|| : 5.0779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.953672 |
| 5 3 | 2 1 | 26 | | -0.207180 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.074764 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.040673 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.044938 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.047981 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.045109 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038644
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4929179036 13.4129784587
2 0.7972095110 21.6931742994
3 1.0157707986 27.6405294700
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.790895602934086
@@ 7 2 -198.486603995537223
@@ 7 3 -198.268042707928288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8471 %
Double Excitation Contribution (+/-): 0.2754 % / 0.8774 %
||T1||/||T2|| : 9.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.971221 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.048387 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.027174 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.023015 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.027429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6183 %
Double Excitation Contribution (+/-): 0.4969 % / 0.8849 %
||T1||/||T2|| : 8.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.982746 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.041518 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.040054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7483 %
Double Excitation Contribution (+/-): 0.4095 % / 0.8421 %
||T1||/||T2|| : 8.8823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.953496 |
| 5 3 | 2 1 | 26 | | -0.263559 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.035775 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.038118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022375
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9466900998 25.7607480328
2 0.9471122084 25.7722341926
3 1.3215505790 35.9612205579
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.337123406752767
@@ 8 2 -198.336701298130947
@@ 8 3 -197.962262927534823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4989 %
Double Excitation Contribution : 3.5011 %
||T1||/||T2|| : 5.2500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.692017 |
| 3 6 | 1 1 | 30 | | 0.692111 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.060407 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.060399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196468
Printed all double excitations greater than 0.037422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3455 %
Double Excitation Contribution : 3.6545 %
||T1||/||T2|| : 5.1346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692134 |
| 3 6 | 1 1 | 30 | | 0.691778 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.060649 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.060679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5637 %
Double Excitation Contribution : 5.4363 %
||T1||/||T2|| : 4.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.686641 |
| 7 2 | 1 1 | 10 | | 0.686639 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.086455 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.086456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046632
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9234949253 25.1295752287
2 0.9473872792 25.7797192497
3 1.3081553382 35.5967175153
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.360318581212169
@@ 8 2 -198.336426227336887
@@ 8 3 -197.975658168282962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7577 %
Double Excitation Contribution (+/-): 0.4391 % / 0.8031 %
||T1||/||T2|| : 8.9162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.697164 |
| 3 6 | 1 1 | 30 | | 0.697168 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.029389 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.029389 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.027980 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.027980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6154 %
Double Excitation Contribution (+/-): 0.4851 % / 0.8995 %
||T1||/||T2|| : 8.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.699656 |
| 3 6 | 1 1 | 30 | | -0.699643 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.030554 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.030553 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.029085 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.029085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7898 %
Double Excitation Contribution (+/-): 0.8206 % / 1.3896 %
||T1||/||T2|| : 6.6516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.696146 |
| 7 2 | 1 1 | 10 | | 0.696120 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.040799 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.044285 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.040802 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.044289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029734
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2838135065280483
Iter. 1: Coupled cluster CCSD energy : -199.2761907198389224
Iter. 2: Coupled cluster CCSD energy : -199.2830538066611723
Iter. 3: Coupled cluster CCSD energy : -199.2839460406873400
Iter. 4: Coupled cluster CCSD energy : -199.2840080740103588
Iter. 5: Coupled cluster CCSD energy : -199.2840207373257897
Iter. 6: Coupled cluster CCSD energy : -199.2840120873869694
Iter. 7: Coupled cluster CCSD energy : -199.2840094685569738
Iter. 8: Coupled cluster CCSD energy : -199.2840091626154049
Iter. 9: Coupled cluster CCSD energy : -199.2840090457731890
Iter. 10: Coupled cluster CCSD energy : -199.2840090399597273
CCSD energy converged to within 0.10D-07 is -199.284009039960
Final 2-norm of the CC vector function: 7.12027827D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7428752609
Total RSTAR energy: -199.2838135065
Total CCSD energy: -199.2840090400
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8108245905 22.0636594602
2 0.8204888060 22.3266361401
3 1.0655109455 28.9940277172
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.473184449415726
@@ 1 2 -198.463520233958860
@@ 1 3 -198.218498094487302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8434 %
Double Excitation Contribution : 99.1566 %
||T1||/||T2|| : 0.0922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.061869 |
| 7 7 | 1 1 | 89 | | -0.061869 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.612807 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.219336 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.612807 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.219336 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.235171 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.235171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.018368
Printed all double excitations greater than 0.199155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6477 %
Double Excitation Contribution : 96.3523 %
||T1||/||T2|| : 0.1946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.164685 |
| 6 6 | 1 1 | 82 | | -0.059830 |
| 7 7 | 1 1 | 89 | | -0.059830 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.599021 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.211714 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.599021 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.211714 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.240838 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.240838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.038198
Printed all double excitations greater than 0.196318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3612 %
Double Excitation Contribution : 10.6388 %
||T1||/||T2|| : 2.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.404865 |
| 5 5 | 1 2 | 68 | | -0.818804 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.073169 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.175667 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.122911 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.087642 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.087642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.189062
Printed all double excitations greater than 0.065234
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9824573474 26.7340243495
2 1.0249220039 27.8895464346
3 1.0614837543 28.8844422715
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.301551692576879
@@ 1 2 -198.259087036013057
@@ 1 3 -198.222525285637602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9039 %
Double Excitation Contribution (+/-): 0.2319 % / 0.8642 %
||T1||/||T2|| : 9.4991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.268354 |
| 3 3 | 1 1 | 47 | | 0.268354 |
| 5 5 | 1 2 | 68 | | 0.696222 |
| 6 6 | 1 1 | 82 | | 0.404163 |
| 7 7 | 1 1 | 89 | | 0.404163 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.027707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8407 %
Double Excitation Contribution (+/-): 0.3020 % / 0.8573 %
||T1||/||T2|| : 9.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.479701 |
| 2 2 | 1 1 | 40 | | -0.229446 |
| 3 3 | 1 1 | 47 | | -0.229446 |
| 5 5 | 1 2 | 68 | | 0.591801 |
| 5 5 | 2 2 | 69 | | -0.218784 |
| 6 6 | 1 1 | 82 | | -0.351493 |
| 7 7 | 1 1 | 89 | | -0.351493 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.027764 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.023327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1394 %
Double Excitation Contribution (+/-): 0.1969 % / 0.6637 %
||T1||/||T2|| : 10.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.334471 |
| 3 3 | 1 1 | 47 | | 0.334471 |
| 6 6 | 1 1 | 82 | | -0.618284 |
| 7 7 | 1 1 | 89 | | 0.618284 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.024957 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.020756 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018554
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3126206334 8.5068401675
2 0.9146600461 24.8891659348
3 1.0597742155 28.8379233535
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.971388406556997
@@ 2 2 -198.369348993901951
@@ 2 3 -198.224234824470784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0836 %
Double Excitation Contribution : 3.9164 %
||T1||/||T2|| : 4.9531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.959335 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.112468 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.049451 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.048065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1936 %
Double Excitation Contribution : 4.8064 %
||T1||/||T2|| : 4.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.943353 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058520 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.044214 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.068537 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.050244 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.053169 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.048514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5602 %
Double Excitation Contribution : 6.4398 %
||T1||/||T2|| : 3.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.954179 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.051615 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.148528 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.067161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193453
Printed all double excitations greater than 0.050753
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550688019 6.9407751687
2 0.8902984259 24.2262525289
3 1.0314703439 28.0677358278
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.028940238051092
@@ 2 2 -198.393710614050804
@@ 2 3 -198.252538696103699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9279 %
Double Excitation Contribution (+/-): 0.2030 % / 0.8691 %
||T1||/||T2|| : 9.6062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.969451 |
| 5 6 | 2 1 | 53 | | -0.207459 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.045370 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023467 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5973 %
Double Excitation Contribution (+/-): 0.3371 % / 1.0657 %
||T1||/||T2|| : 8.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.262821 |
| 5 6 | 2 1 | 53 | | 0.930030 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.032024 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034106 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.025581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.6233 % / 1.6001 %
||T1||/||T2|| : 6.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.937444 |
| 5 6 | 2 1 | 53 | | 0.227603 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.051852 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.077049 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3126206334 8.5068401675
2 0.9146600461 24.8891659348
3 1.0597742155 28.8379233535
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.971388406556997
@@ 3 2 -198.369348993901951
@@ 3 3 -198.224234824470784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0836 %
Double Excitation Contribution : 3.9164 %
||T1||/||T2|| : 4.9531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.959335 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.048065 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.112468 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.049451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1936 %
Double Excitation Contribution : 4.8064 %
||T1||/||T2|| : 4.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.943353 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058520 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.044214 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.068537 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.050244 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.048514 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.053169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5602 %
Double Excitation Contribution : 6.4398 %
||T1||/||T2|| : 3.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.954179 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.051615 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.148528 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.067161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193453
Printed all double excitations greater than 0.050753
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550688019 6.9407751687
2 0.8902984259 24.2262525289
3 1.0314703439 28.0677358278
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.028940238051092
@@ 3 2 -198.393710614050804
@@ 3 3 -198.252538696103699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9279 %
Double Excitation Contribution (+/-): 0.2030 % / 0.8691 %
||T1||/||T2|| : 9.6062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.969451 |
| 5 7 | 2 1 | 56 | | -0.207459 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.045370 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029465 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5973 %
Double Excitation Contribution (+/-): 0.3371 % / 1.0657 %
||T1||/||T2|| : 8.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.262821 |
| 5 7 | 2 1 | 56 | | 0.930030 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.032024 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034106 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.025581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7766 %
Double Excitation Contribution (+/-): 0.6233 % / 1.6001 %
||T1||/||T2|| : 6.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937444 |
| 5 7 | 2 1 | 56 | | 0.227603 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.051852 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.077049 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029822
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8108244511 22.0636556648
2 1.0930776707 29.7441564681
3 1.0976008386 29.8672381297
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.473184588895066
@@ 4 2 -198.190931369284385
@@ 4 3 -198.186408201310172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4528 %
Double Excitation Contribution : 99.5472 %
||T1||/||T2|| : 0.0674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.045330 |
| 7 6 | 1 1 | 30 | | -0.045330 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.897991 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.344607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.013457
Printed all double excitations greater than 0.199547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9502 %
Double Excitation Contribution : 3.0498 %
||T1||/||T2|| : 5.6382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.264375 |
| 3 2 | 1 1 | 10 | | -0.264375 |
| 6 7 | 1 1 | 37 | | 0.643292 |
| 7 6 | 1 1 | 30 | | -0.643292 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.046370 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.046370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2101 %
Double Excitation Contribution : 3.7899 %
||T1||/||T2|| : 5.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.250920 |
| 3 2 | 1 1 | 10 | | 0.250920 |
| 6 7 | 1 1 | 37 | | 0.645962 |
| 7 6 | 1 1 | 30 | | 0.645962 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.041626 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.046916 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047201 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.047201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038935
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7884335507 21.4543682722
2 1.0614821625 28.8843989546
3 1.0936074063 29.7585713087
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.495575489256765
@@ 4 2 -198.222526877502702
@@ 4 3 -198.190401633621633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6466 %
Double Excitation Contribution (+/-): 0.1796 % / 98.1737 %
||T1||/||T2|| : 0.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.087319 |
| 7 6 | 1 1 | 30 | | -0.087319 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.908478 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.293756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.025664
Printed all double excitations greater than 0.198347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1393 %
Double Excitation Contribution (+/-): 0.1970 % / 0.6637 %
||T1||/||T2|| : 10.7326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.334479 |
| 3 2 | 1 1 | 10 | | 0.334479 |
| 6 7 | 1 1 | 37 | | 0.618280 |
| 7 6 | 1 1 | 30 | | 0.618280 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.020750 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.020750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8588 %
Double Excitation Contribution (+/-): 0.2259 % / 0.9153 %
||T1||/||T2|| : 9.3072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.277748 |
| 3 2 | 1 1 | 10 | | 0.277748 |
| 6 7 | 1 1 | 37 | | -0.645066 |
| 7 6 | 1 1 | 30 | | 0.645066 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.025099 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.023055 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7128958755 19.3988835707
2 0.9515830986 25.8938933043
3 1.0384874426 28.2586807988
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.571113164433115
@@ 5 2 -198.332425941339096
@@ 5 3 -198.245521597324625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0900 %
Double Excitation Contribution : 3.9100 %
||T1||/||T2|| : 4.9574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.229452 |
| 3 7 | 1 1 | 90 | | 0.229452 |
| 5 1 | 1 3 | 29 | | 0.906392 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.102703 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.051666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1692 %
Double Excitation Contribution : 3.8308 %
||T1||/||T2|| : 5.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.689574 |
| 3 7 | 1 1 | 90 | | -0.689574 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.058869 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.058869 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061465 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.061465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8122 %
Double Excitation Contribution : 5.1878 %
||T1||/||T2|| : 4.2750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.605825 |
| 3 7 | 1 1 | 90 | | 0.605825 |
| 5 1 | 1 3 | 29 | | -0.281509 |
| 5 1 | 2 3 | 30 | | -0.310391 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.066224 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.066224 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.051919 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.054593 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.054593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045554
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4882243275 13.2852597558
2 0.8841252407 24.0582716146
3 0.9059792015 24.6529481391
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.795784712474614
@@ 5 2 -198.399883799254184
@@ 5 3 -198.378029838427494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3756 %
Double Excitation Contribution (+/-): 0.1318 % / 0.4925 %
||T1||/||T2|| : 12.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.964641 |
| 5 1 | 2 3 | 30 | | -0.233270 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004038 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.008760 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.010953 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007515 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004119 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004300 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007861 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007861 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003891 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012693 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005665 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005563 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005563 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014118 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008235 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006057 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007221 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007221 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011966 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006568 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003743 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003743 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009641 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007084 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007083 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004096 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009608 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005669 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003596 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005086 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006434 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008119 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003357 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004029 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003242 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003622 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005789 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003622 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005789 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003596 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005086 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004104 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006434 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008119 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003357 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004029 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003242 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003447 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005420 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003417 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007158 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004281 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004552 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003248 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004127 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003626 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004281 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004552 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003248 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004127 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003626 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003169 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | -0.003254 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.003244 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007932 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003416 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004957 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003566 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004628 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004434 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003543 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003430 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008947 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011844 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003416 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004957 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003566 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004628 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004434 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003543 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003430 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008947 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011844 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | 0.003243 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | -0.003243 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008120 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003524 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004101 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003783 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009239 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005562 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003392 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003243 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003297 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005042 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004228 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006119 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007112 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004699 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003256 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003381 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003381 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | -0.003243 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | -0.003243 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008120 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003524 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004101 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003783 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009239 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005562 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003392 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003243 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003297 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005042 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004228 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006119 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007112 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004699 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003381 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003256 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8034 %
Double Excitation Contribution (+/-): 0.3511 % / 3.8454 %
||T1||/||T2|| : 4.7780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.670430 |
| 3 7 | 1 1 | 90 | | 0.670430 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.122343 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.122343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7813 %
Double Excitation Contribution (+/-): 0.2918 % / 37.9269 %
||T1||/||T2|| : 1.2714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.553218 |
| 3 7 | 1 1 | 90 | | 0.553218 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.417465 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.417465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.157202
Printed all double excitations greater than 0.123643
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5270858967 14.3427368474
2 0.8231672398 22.3995200318
3 1.0256114261 27.9083065659
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.756923143234445
@@ 6 2 -198.460841800137928
@@ 6 3 -198.258397613852281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3507 %
Double Excitation Contribution : 7.6493 %
||T1||/||T2|| : 3.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.940507 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.193691 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.069466 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.070009 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.068576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8684 %
Double Excitation Contribution : 4.1316 %
||T1||/||T2|| : 4.8170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.969025 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.082574 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045469 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052648 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.047146 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.054320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8737 %
Double Excitation Contribution : 5.1263 %
||T1||/||T2|| : 4.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.941496 |
| 5 2 | 2 1 | 23 | | -0.229378 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.064953 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.080564 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.071648 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.050656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045283
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4873150967 13.2605183266
2 0.8022324550 21.8298555577
3 1.0125983351 27.5542023476
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.796693943296731
@@ 6 2 -198.481776584995742
@@ 6 3 -198.271410704830430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4661 %
Double Excitation Contribution (+/-): 0.1933 % / 1.3407 %
||T1||/||T2|| : 8.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.967772 |
| 5 2 | 2 1 | 23 | | -0.202301 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.072464 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032467 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024814 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.031905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7104 %
Double Excitation Contribution (+/-): 0.3655 % / 0.9241 %
||T1||/||T2|| : 8.7490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.980000 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.041472 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.034937 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025214 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.023255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6384 %
Double Excitation Contribution (+/-): 0.3364 % / 2.0252 %
||T1||/||T2|| : 6.4299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.943183 |
| 5 2 | 2 1 | 23 | | -0.282138 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.088087 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.040844 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.033450 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.031983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030735
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5270858967 14.3427368474
2 0.8231672398 22.3995200318
3 1.0256114261 27.9083065659
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.756923143234445
@@ 7 2 -198.460841800137928
@@ 7 3 -198.258397613852281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3507 %
Double Excitation Contribution : 7.6493 %
||T1||/||T2|| : 3.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.940507 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.193691 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.069466 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.070009 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.068576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8684 %
Double Excitation Contribution : 4.1316 %
||T1||/||T2|| : 4.8170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.969025 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.082574 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045469 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052648 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.054320 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.047146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8737 %
Double Excitation Contribution : 5.1263 %
||T1||/||T2|| : 4.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.941496 |
| 5 3 | 2 1 | 26 | | -0.229378 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.064953 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.080564 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.071648 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.050656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045283
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4873150967 13.2605183266
2 0.8022324550 21.8298555577
3 1.0125983351 27.5542023476
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.796693943296731
@@ 7 2 -198.481776584995742
@@ 7 3 -198.271410704830430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4661 %
Double Excitation Contribution (+/-): 0.1933 % / 1.3407 %
||T1||/||T2|| : 8.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.967772 |
| 5 3 | 2 1 | 26 | | -0.202301 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.072464 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032467 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024814 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.031905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7104 %
Double Excitation Contribution (+/-): 0.3655 % / 0.9241 %
||T1||/||T2|| : 8.7490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.980000 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.041472 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.034937 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.023255 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6384 %
Double Excitation Contribution (+/-): 0.3364 % / 2.0252 %
||T1||/||T2|| : 6.4299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.943183 |
| 5 3 | 2 1 | 26 | | -0.282138 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.088087 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.040844 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.033450 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.031983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030735
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9059694214 24.6526820075
2 0.9515819449 25.8938619093
3 0.9557178312 26.0064051004
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.378039618586598
@@ 8 2 -198.332427095083091
@@ 8 3 -198.328291208784123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1400 %
Double Excitation Contribution : 90.8600 %
||T1||/||T2|| : 0.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.213411 |
| 3 6 | 1 1 | 30 | | -0.213411 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.649986 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.649986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.060465
Printed all double excitations greater than 0.190641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1692 %
Double Excitation Contribution : 3.8308 %
||T1||/||T2|| : 5.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.689574 |
| 3 6 | 1 1 | 30 | | 0.689574 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.058867 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.058867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5619 %
Double Excitation Contribution : 10.4381 %
||T1||/||T2|| : 2.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.664054 |
| 3 6 | 1 1 | 30 | | 0.664054 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.185822 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.185822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.189274
Printed all double excitations greater than 0.064616
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9059791086 24.6529456105
2 0.9353984357 25.4534862222
3 0.9511142531 25.8811353677
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.378029931353439
@@ 8 2 -198.348610604299040
@@ 8 3 -198.332894786896958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7820 %
Double Excitation Contribution (+/-): 0.2918 % / 37.9262 %
||T1||/||T2|| : 1.2714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.553221 |
| 3 6 | 1 1 | 30 | | 0.553221 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.417462 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.417462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.157203
Printed all double excitations greater than 0.123641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1640 %
Double Excitation Contribution (+/-): 0.2835 % / 8.5525 %
||T1||/||T2|| : 3.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.664770 |
| 3 6 | 1 1 | 30 | | 0.664770 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.192286 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.192286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.190960
Printed all double excitations greater than 0.059451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6865 %
Double Excitation Contribution (+/-): 0.3545 % / 0.9590 %
||T1||/||T2|| : 8.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.697870 |
| 3 6 | 1 1 | 30 | | -0.697870 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.029888 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.029888 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.024709 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.024709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022922
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2840090399597273
Iter. 1: Coupled cluster CC3 energy : -199.2988185532125840
Iter. 2: Coupled cluster CC3 energy : -199.2981849534022274
Iter. 3: Coupled cluster CC3 energy : -199.2986691645757276
Iter. 4: Coupled cluster CC3 energy : -199.2986951263148967
Iter. 5: Coupled cluster CC3 energy : -199.2986825331063301
Iter. 6: Coupled cluster CC3 energy : -199.2986811178746507
Iter. 7: Coupled cluster CC3 energy : -199.2986818791680435
Iter. 8: Coupled cluster CC3 energy : -199.2986814869387331
Iter. 9: Coupled cluster CC3 energy : -199.2986815699671581
Iter. 10: Coupled cluster CC3 energy : -199.2986815403712626
Iter. 11: Coupled cluster CC3 energy : -199.2986815528551290
Iter. 12: Coupled cluster CC3 energy : -199.2986815537182110
CC3 energy converged to within 0.10D-07 is -199.298681553718
Final 2-norm of the CC vector function: 4.94039361D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7428752609
Total RSTAR energy: -199.2840090400
Total CC3 energy: -199.2986815537
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.065511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6369083023 17.3311565212
2 0.6569640633 17.8769015397
3 1.0372217291 28.2242389826
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.661773251390485
@@ 1 2 -198.641717490377289
@@ 1 3 -198.261459824577997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3202 %
Double Excitation Contribution : 99.6798 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.037021 |
| 7 7 | 1 1 | 89 | | -0.037021 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.629822 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.226458 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.629822 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.226458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.011316
Printed all double excitations greater than 0.199680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5042 %
Double Excitation Contribution : 98.4958 %
||T1||/||T2|| : 0.1236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.106085 |
| 6 6 | 1 1 | 82 | | -0.036786 |
| 7 7 | 1 1 | 89 | | -0.036786 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.615227 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.221101 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.615227 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.221101 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.213916 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.213916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.024529
Printed all double excitations greater than 0.198490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3156 %
Double Excitation Contribution : 20.6844 %
||T1||/||T2|| : 1.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.252710 |
| 5 5 | 1 2 | 68 | | -0.822257 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.283586 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.156219 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.154725 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.154725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.178119
Printed all double excitations greater than 0.090960
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= 1.037222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637859 17.357025
2 0.657823 17.900264
3 1.037462 28.230769
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= 1.037462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637851 17.356818
2 0.657816 17.900077
3 1.037461 28.230740
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.261220919516063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3220 %
Double Excitation Contribution : 99.6780 %
||T1||/||T2|| : 0.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.037140 |
| 7 7 | 1 1 | 89 | | -0.037140 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.629601 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.226589 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.629601 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.226589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.011349
Printed all double excitations greater than 0.199678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5084 %
Double Excitation Contribution : 98.4916 %
||T1||/||T2|| : 0.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.106204 |
| 6 6 | 1 1 | 82 | | -0.036883 |
| 7 7 | 1 1 | 89 | | -0.036883 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.615040 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.221201 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.615040 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.221201 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.214273 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.214273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.024564
Printed all double excitations greater than 0.198486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4131 %
Double Excitation Contribution : 20.5869 %
||T1||/||T2|| : 1.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.253779 |
| 5 5 | 1 2 | 68 | | -0.822483 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.282915 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.156095 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.153953 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.153953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.178228
Printed all double excitations greater than 0.090745
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= 0.657816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649404 17.671184
2 0.668324 18.186033
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= 0.668324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649110 17.663172
2 0.668055 18.178709
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= 0.668055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649117 17.663369
2 0.668062 18.178887
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.630619722404191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6634 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 | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.038400 |
| 7 7 | 1 1 | 89 | | -0.038400 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.627113 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.227860 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.627113 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.227860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.011707
Printed all double excitations greater than 0.199657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5635 %
Double Excitation Contribution : 98.4365 %
||T1||/||T2|| : 0.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.107799 |
| 6 6 | 1 1 | 82 | | -0.038040 |
| 7 7 | 1 1 | 89 | | -0.038040 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.612923 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.222213 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.612923 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.222213 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.218263 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.218263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.025008
Printed all double excitations greater than 0.198430
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649646 17.677760
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649632 17.677378
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.649049863776611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3437 %
Double Excitation Contribution : 99.6563 %
||T1||/||T2|| : 0.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.038464 |
| 7 7 | 1 1 | 89 | | -0.038464 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.627000 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.227918 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.627000 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.227918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.011725
Printed all double excitations greater than 0.199656
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.061484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9815628879 26.7096848690
2 1.0234155874 27.8485547540
3 1.0620880241 28.9008852882
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.317118665812615
@@ 1 2 -198.275265966362525
@@ 1 3 -198.236593529632074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5530 %
Double Excitation Contribution (+/-): 0.2837 % / 1.1633 %
||T1||/||T2|| : 8.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.255821 |
| 3 3 | 1 1 | 47 | | 0.255821 |
| 5 5 | 1 2 | 68 | | 0.729275 |
| 6 6 | 1 1 | 82 | | 0.380165 |
| 7 7 | 1 1 | 89 | | 0.380165 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.032861 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.026134 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.026134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6027 %
Double Excitation Contribution (+/-): 0.3744 % / 1.0229 %
||T1||/||T2|| : 8.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.481281 |
| 2 2 | 1 1 | 40 | | -0.244863 |
| 3 3 | 1 1 | 47 | | -0.244863 |
| 5 5 | 1 2 | 68 | | 0.551406 |
| 5 5 | 2 2 | 69 | | -0.212844 |
| 6 6 | 1 1 | 82 | | -0.372254 |
| 7 7 | 1 1 | 89 | | -0.372254 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.029571 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.024925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9577 %
Double Excitation Contribution (+/-): 0.2375 % / 0.8048 %
||T1||/||T2|| : 9.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.337461 |
| 3 3 | 1 1 | 47 | | 0.337461 |
| 6 6 | 1 1 | 82 | | -0.615908 |
| 7 7 | 1 1 | 89 | | 0.615908 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.028209 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023765 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020418
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= 1.062088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981563 26.709697
2 1.023416 27.848566
3 1.062089 28.900911
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.236592599138220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5530 %
Double Excitation Contribution (+/-): 0.2837 % / 1.1633 %
||T1||/||T2|| : 8.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.255819 |
| 3 3 | 1 1 | 47 | | 0.255819 |
| 5 5 | 1 2 | 68 | | 0.729279 |
| 6 6 | 1 1 | 82 | | 0.380162 |
| 7 7 | 1 1 | 89 | | 0.380162 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.032861 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.026134 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.026134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6027 %
Double Excitation Contribution (+/-): 0.3744 % / 1.0229 %
||T1||/||T2|| : 8.4005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.481282 |
| 2 2 | 1 1 | 40 | | -0.244865 |
| 3 3 | 1 1 | 47 | | -0.244865 |
| 5 5 | 1 2 | 68 | | 0.551399 |
| 5 5 | 2 2 | 69 | | -0.212843 |
| 6 6 | 1 1 | 82 | | -0.372257 |
| 7 7 | 1 1 | 89 | | -0.372257 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.029571 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.024925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9577 %
Double Excitation Contribution (+/-): 0.2375 % / 0.8048 %
||T1||/||T2|| : 9.7439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.337461 |
| 3 3 | 1 1 | 47 | | 0.337461 |
| 6 6 | 1 1 | 82 | | -0.615908 |
| 7 7 | 1 1 | 89 | | 0.615908 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.028209 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023765 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020418
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.023416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981583 26.710243
2 1.023433 27.849034
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.275248336778731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5565 %
Double Excitation Contribution (+/-): 0.2833 % / 1.1602 %
||T1||/||T2|| : 8.2631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.256042 |
| 3 3 | 1 1 | 47 | | 0.256042 |
| 5 5 | 1 2 | 68 | | 0.728750 |
| 6 6 | 1 1 | 82 | | 0.380540 |
| 7 7 | 1 1 | 89 | | 0.380540 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.032801 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.026080 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.026080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6034 %
Double Excitation Contribution (+/-): 0.3739 % / 1.0227 %
||T1||/||T2|| : 8.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.481251 |
| 2 2 | 1 1 | 40 | | -0.244613 |
| 3 3 | 1 1 | 47 | | -0.244613 |
| 5 5 | 1 2 | 68 | | 0.552092 |
| 5 5 | 2 2 | 69 | | -0.212918 |
| 6 6 | 1 1 | 82 | | -0.371916 |
| 7 7 | 1 1 | 89 | | -0.371916 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.029579 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.024925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023635
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981604 26.710810
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.317077309105144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5609 %
Double Excitation Contribution (+/-): 0.2827 % / 1.1564 %
||T1||/||T2|| : 8.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.256295 |
| 3 3 | 1 1 | 47 | | 0.256295 |
| 5 5 | 1 2 | 68 | | 0.728121 |
| 6 6 | 1 1 | 82 | | 0.381022 |
| 7 7 | 1 1 | 89 | | 0.381022 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.032741 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.026013 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.026013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.059774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3106835230 8.4541287114
2 0.9124854706 24.8299927270
3 1.0555598841 28.7232455635
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.987998030740755
@@ 2 2 -198.386196083100543
@@ 2 3 -198.243121669593791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1746 %
Double Excitation Contribution : 4.8254 %
||T1||/||T2|| : 4.4411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.954360 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.133409 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056294 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4880 %
Double Excitation Contribution : 6.5120 %
||T1||/||T2|| : 3.7890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.934434 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074571 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057094 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.080956 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055927 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.064226 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.065256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.193378
Printed all double excitations greater than 0.051037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4707 %
Double Excitation Contribution : 9.5293 %
||T1||/||T2|| : 3.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.941640 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.062011 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.198533 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.079726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190232
Printed all double excitations greater than 0.061739
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= 1.055560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310687 8.454236
2 0.912482 24.829908
3 1.055559 28.723231
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.243122213326757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1746 %
Double Excitation Contribution : 4.8254 %
||T1||/||T2|| : 4.4411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.954361 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.133409 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056294 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4886 %
Double Excitation Contribution : 6.5114 %
||T1||/||T2|| : 3.7891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.934440 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074569 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057093 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.080950 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055926 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.064227 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.065239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.193379
Printed all double excitations greater than 0.051035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4738 %
Double Excitation Contribution : 9.5262 %
||T1||/||T2|| : 3.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.941655 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.061996 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.198498 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.079717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190235
Printed all double excitations greater than 0.061729
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310857 8.458857
2 0.912481 24.829869
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.386200632908242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2014 %
Double Excitation Contribution : 4.7986 %
||T1||/||T2|| : 4.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.954535 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.132826 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056130 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5627 %
Double Excitation Contribution : 6.4373 %
||T1||/||T2|| : 3.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.934936 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073864 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056479 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.080552 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055780 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.063806 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.064575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.193456
Printed all double excitations greater than 0.050743
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311511 8.476658
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311511 8.476644
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.987170617165617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2944 %
Double Excitation Contribution : 4.7056 %
||T1||/||T2|| : 4.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.955135 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.130788 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055544 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043385
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.031470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2540924419 6.9142070611
2 0.8886625427 24.1817378834
3 1.0277840484 27.9674266269
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.044589111827150
@@ 2 2 -198.410019010981756
@@ 2 3 -198.270897505281226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2304 % / 1.0662 %
||T1||/||T2|| : 8.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.967804 |
| 5 6 | 2 1 | 53 | | -0.209678 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.053950 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026496 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0914 %
Double Excitation Contribution (+/-): 0.4547 % / 1.4540 %
||T1||/||T2|| : 7.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.260703 |
| 5 6 | 1 1 | 52 | | 0.198284 |
| 5 6 | 2 1 | 53 | | 0.926544 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028806 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037618 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040395 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.031168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6157 %
Double Excitation Contribution (+/-): 0.9286 % / 2.4558 %
||T1||/||T2|| : 5.3430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.937141 |
| 5 6 | 2 1 | 53 | | 0.211478 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.067692 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.103631 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.041797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036793
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= 1.027784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254092 6.914189
2 0.888654 24.181502
3 1.027783 27.967391
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.270898817914912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2304 % / 1.0662 %
||T1||/||T2|| : 8.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.967806 |
| 5 6 | 2 1 | 53 | | -0.209673 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.053950 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026497 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0914 %
Double Excitation Contribution (+/-): 0.4546 % / 1.4539 %
||T1||/||T2|| : 7.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.260695 |
| 5 6 | 1 1 | 52 | | 0.198271 |
| 5 6 | 2 1 | 53 | | 0.926550 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028806 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037616 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040393 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.031168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6167 %
Double Excitation Contribution (+/-): 0.9283 % / 2.4551 %
||T1||/||T2|| : 5.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.937143 |
| 5 6 | 2 1 | 53 | | 0.211495 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.067680 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.103615 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.041792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036788
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254238 6.918161
2 0.888648 24.181343
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.410033523844277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7102 %
Double Excitation Contribution (+/-): 0.2296 % / 1.0603 %
||T1||/||T2|| : 8.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.967882 |
| 5 6 | 2 1 | 53 | | -0.209487 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.053719 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026430 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.032939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1122 %
Double Excitation Contribution (+/-): 0.4497 % / 1.4382 %
||T1||/||T2|| : 7.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.260464 |
| 5 6 | 2 1 | 53 | | 0.926830 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028507 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037412 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040195 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.030968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027480
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254848 6.934766
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254848 6.934766
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.043833572274963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7360 %
Double Excitation Contribution (+/-): 0.2267 % / 1.0374 %
||T1||/||T2|| : 8.8380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.968168 |
| 5 6 | 2 1 | 53 | | -0.208807 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.052768 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026157 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.032488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.059774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3106835230 8.4541287114
2 0.9124854706 24.8299927270
3 1.0555598841 28.7232455635
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.987998030740755
@@ 3 2 -198.386196083100572
@@ 3 3 -198.243121669593791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1746 %
Double Excitation Contribution : 4.8254 %
||T1||/||T2|| : 4.4411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.954360 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050733 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.133409 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4880 %
Double Excitation Contribution : 6.5120 %
||T1||/||T2|| : 3.7890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.934434 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057094 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074571 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.080956 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055927 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.065256 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.064226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.193378
Printed all double excitations greater than 0.051037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4707 %
Double Excitation Contribution : 9.5293 %
||T1||/||T2|| : 3.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.941640 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.062011 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.198533 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.079726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190232
Printed all double excitations greater than 0.061739
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= 1.055560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310687 8.454236
2 0.912482 24.829908
3 1.055559 28.723231
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.243122213326757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1746 %
Double Excitation Contribution : 4.8254 %
||T1||/||T2|| : 4.4411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.954361 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050733 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.133409 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4886 %
Double Excitation Contribution : 6.5114 %
||T1||/||T2|| : 3.7891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.934440 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057093 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074569 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.080950 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055926 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.065239 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.064227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.193379
Printed all double excitations greater than 0.051035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4738 %
Double Excitation Contribution : 9.5262 %
||T1||/||T2|| : 3.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.941655 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.061996 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.198498 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.079717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190235
Printed all double excitations greater than 0.061729
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310857 8.458857
2 0.912481 24.829869
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.386200632908242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2014 %
Double Excitation Contribution : 4.7986 %
||T1||/||T2|| : 4.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.954535 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050688 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.132826 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5627 %
Double Excitation Contribution : 6.4373 %
||T1||/||T2|| : 3.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.934936 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056479 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073864 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.080552 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055780 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.064575 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.063806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.193456
Printed all double excitations greater than 0.050743
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311511 8.476658
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311511 8.476644
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.987170617165617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2944 %
Double Excitation Contribution : 4.7056 %
||T1||/||T2|| : 4.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.955135 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050523 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.130788 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.031470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2540924419 6.9142070611
2 0.8886625427 24.1817378834
3 1.0277840484 27.9674266269
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.044589111827150
@@ 3 2 -198.410019010981756
@@ 3 3 -198.270897505281226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2304 % / 1.0662 %
||T1||/||T2|| : 8.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.967804 |
| 5 7 | 2 1 | 56 | | -0.209678 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.053950 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033064 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0914 %
Double Excitation Contribution (+/-): 0.4547 % / 1.4540 %
||T1||/||T2|| : 7.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.260703 |
| 5 7 | 1 1 | 55 | | 0.198284 |
| 5 7 | 2 1 | 56 | | 0.926544 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028806 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037618 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040395 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.031168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6157 %
Double Excitation Contribution (+/-): 0.9286 % / 2.4558 %
||T1||/||T2|| : 5.3430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937141 |
| 5 7 | 2 1 | 56 | | 0.211478 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.067692 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.103631 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.041797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036793
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= 1.027784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254092 6.914189
2 0.888654 24.181502
3 1.027783 27.967391
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.270898817914940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2304 % / 1.0662 %
||T1||/||T2|| : 8.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.967806 |
| 5 7 | 2 1 | 56 | | -0.209673 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.053950 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033064 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0914 %
Double Excitation Contribution (+/-): 0.4546 % / 1.4539 %
||T1||/||T2|| : 7.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.260695 |
| 5 7 | 1 1 | 55 | | 0.198271 |
| 5 7 | 2 1 | 56 | | 0.926550 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028806 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037616 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040393 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.031168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6167 %
Double Excitation Contribution (+/-): 0.9283 % / 2.4551 %
||T1||/||T2|| : 5.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937143 |
| 5 7 | 2 1 | 56 | | 0.211495 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.067680 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.103615 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.041792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036788
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254238 6.918161
2 0.888648 24.181343
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.410033523844277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7102 %
Double Excitation Contribution (+/-): 0.2296 % / 1.0603 %
||T1||/||T2|| : 8.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.967882 |
| 5 7 | 2 1 | 56 | | -0.209487 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.053719 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.032939 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1122 %
Double Excitation Contribution (+/-): 0.4497 % / 1.4382 %
||T1||/||T2|| : 7.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.260464 |
| 5 7 | 2 1 | 56 | | 0.926830 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028507 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037412 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040195 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.030968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027480
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254848 6.934766
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254848 6.934766
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.043833572274991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7360 %
Double Excitation Contribution (+/-): 0.2267 % / 1.0374 %
||T1||/||T2|| : 8.8380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.968168 |
| 5 7 | 2 1 | 56 | | -0.208807 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.052768 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.032488 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.097601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6358161595 17.3014378034
2 1.0936273166 29.7591130936
3 1.0970210361 29.8514609003
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.662865394207330
@@ 4 2 -198.205054237150307
@@ 4 3 -198.201660517598384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1706 %
Double Excitation Contribution : 99.8294 %
||T1||/||T2|| : 0.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.027017 |
| 7 6 | 1 1 | 30 | | -0.027017 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922457 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.275711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.008260
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3291 %
Double Excitation Contribution : 3.6709 %
||T1||/||T2|| : 5.1226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.264342 |
| 3 2 | 1 1 | 10 | | -0.264342 |
| 6 7 | 1 1 | 37 | | 0.640881 |
| 7 6 | 1 1 | 30 | | -0.640881 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053905 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9482 %
Double Excitation Contribution : 5.0518 %
||T1||/||T2|| : 4.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.252541 |
| 3 2 | 1 1 | 10 | | 0.252541 |
| 6 7 | 1 1 | 37 | | 0.640409 |
| 7 6 | 1 1 | 30 | | 0.640409 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.084920 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054419 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.054419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044953
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= 1.097021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635836 17.301980
2 1.093627 29.759096
3 1.097021 29.851450
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.201660900310372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1706 %
Double Excitation Contribution : 99.8294 %
||T1||/||T2|| : 0.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.027017 |
| 7 6 | 1 1 | 30 | | -0.027017 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922457 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.275711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.008260
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3291 %
Double Excitation Contribution : 3.6709 %
||T1||/||T2|| : 5.1226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.264342 |
| 3 2 | 1 1 | 10 | | -0.264342 |
| 6 7 | 1 1 | 37 | | 0.640881 |
| 7 6 | 1 1 | 30 | | -0.640881 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053905 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9482 %
Double Excitation Contribution : 5.0518 %
||T1||/||T2|| : 4.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.252541 |
| 3 2 | 1 1 | 10 | | 0.252541 |
| 6 7 | 1 1 | 37 | | 0.640409 |
| 7 6 | 1 1 | 30 | | 0.640409 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.084920 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054419 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.054419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044953
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.093627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635953 17.305149
2 1.093623 29.758998
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.205058483125612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1707 %
Double Excitation Contribution : 99.8293 %
||T1||/||T2|| : 0.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.027026 |
| 7 6 | 1 1 | 30 | | -0.027026 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922431 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.275777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.008262
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3291 %
Double Excitation Contribution : 3.6709 %
||T1||/||T2|| : 5.1226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.264342 |
| 3 2 | 1 1 | 10 | | -0.264342 |
| 6 7 | 1 1 | 37 | | 0.640881 |
| 7 6 | 1 1 | 30 | | -0.640881 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053905 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038319
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650010 17.687666
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649620 17.677072
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649631 17.677367
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.649050247357849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1844 %
Double Excitation Contribution : 99.8156 %
||T1||/||T2|| : 0.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.028170 |
| 7 6 | 1 1 | 30 | | -0.028170 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.918562 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.286027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.008588
Printed all double excitations greater than 0.199816
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.093607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6048466084 16.4587134499
2 1.0621061328 28.9013780510
3 1.0923723401 29.7249634472
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.693834945294128
@@ 4 2 -198.236575420931842
@@ 4 3 -198.206309213604413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6015 %
Double Excitation Contribution (+/-): 0.1643 % / 99.2342 %
||T1||/||T2|| : 0.0778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.051000 |
| 7 6 | 1 1 | 30 | | -0.051000 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.937521 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.208373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.015511
Printed all double excitations greater than 0.199398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9562 %
Double Excitation Contribution (+/-): 0.2378 % / 0.8059 %
||T1||/||T2|| : 9.7369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.337489 |
| 3 2 | 1 1 | 10 | | 0.337489 |
| 6 7 | 1 1 | 37 | | 0.615886 |
| 7 6 | 1 1 | 30 | | 0.615886 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023786 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.3026 % / 1.7634 %
||T1||/||T2|| : 6.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.288790 |
| 3 2 | 1 1 | 10 | | 0.288790 |
| 6 7 | 1 1 | 37 | | -0.636539 |
| 7 6 | 1 1 | 30 | | 0.636539 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.080383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.092372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604894 16.459997
2 1.062104 28.901325
3 1.092370 29.724909
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.206311228786262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6016 %
Double Excitation Contribution (+/-): 0.1643 % / 99.2341 %
||T1||/||T2|| : 0.0778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.051005 |
| 7 6 | 1 1 | 30 | | -0.051005 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.937520 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.208373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.015513
Printed all double excitations greater than 0.199397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9562 %
Double Excitation Contribution (+/-): 0.2378 % / 0.8059 %
||T1||/||T2|| : 9.7369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.337489 |
| 3 2 | 1 1 | 10 | | 0.337489 |
| 6 7 | 1 1 | 37 | | 0.615886 |
| 7 6 | 1 1 | 30 | | 0.615886 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023786 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.3026 % / 1.7634 %
||T1||/||T2|| : 6.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.288790 |
| 3 2 | 1 1 | 10 | | 0.288790 |
| 6 7 | 1 1 | 37 | | -0.636539 |
| 7 6 | 1 1 | 30 | | 0.636539 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.080382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.062104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606044 16.491300
2 1.062088 28.900891
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.236593306263956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6060 %
Double Excitation Contribution (+/-): 0.1643 % / 99.2297 %
||T1||/||T2|| : 0.0781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.051212 |
| 7 6 | 1 1 | 30 | | -0.051212 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.937189 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.209431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.015569
Printed all double excitations greater than 0.199393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9574 %
Double Excitation Contribution (+/-): 0.2375 % / 0.8051 %
||T1||/||T2|| : 9.7426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.337463 |
| 3 2 | 1 1 | 10 | | 0.337463 |
| 6 7 | 1 1 | 37 | | 0.615906 |
| 7 6 | 1 1 | 30 | | 0.615906 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023768 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020421
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621340 16.907526
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620879 16.894989
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620893 16.895365
Converged root to diff. -0.000014 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.677788301364330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6589 %
Double Excitation Contribution (+/-): 0.1639 % / 99.1773 %
||T1||/||T2|| : 0.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.053604 |
| 7 6 | 1 1 | 30 | | -0.053604 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.933224 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.221997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.016234
Printed all double excitations greater than 0.199340
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.038487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7066675965 19.2294034759
2 0.9509814415 25.8775213799
3 1.0325808685 28.0979547408
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.592013957263561
@@ 5 2 -198.347700112267518
@@ 5 3 -198.266100685210802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3598 %
Double Excitation Contribution : 4.6402 %
||T1||/||T2|| : 4.5333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.210827 |
| 3 7 | 1 1 | 90 | | 0.210827 |
| 5 1 | 1 3 | 29 | | 0.912376 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.116052 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2648 %
Double Excitation Contribution : 5.7352 %
||T1||/||T2|| : 4.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.682464 |
| 3 7 | 1 1 | 90 | | -0.682464 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.068735 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.068735 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.069484 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.069484 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.064020 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.064020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194180
Printed all double excitations greater than 0.047897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4890 %
Double Excitation Contribution : 12.5110 %
||T1||/||T2|| : 2.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.583242 |
| 3 7 | 1 1 | 90 | | 0.583242 |
| 5 1 | 1 3 | 29 | | -0.267738 |
| 5 1 | 2 3 | 30 | | -0.277560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.073957 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.073957 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.078876 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.156325 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.156325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.187071
Printed all double excitations greater than 0.070742
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= 1.032581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706687 19.229921
2 0.950983 25.877555
3 1.032595 28.098329
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.266086943691249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3608 %
Double Excitation Contribution : 4.6392 %
||T1||/||T2|| : 4.5338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.210860 |
| 3 7 | 1 1 | 90 | | 0.210860 |
| 5 1 | 1 3 | 29 | | 0.912366 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.116038 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2673 %
Double Excitation Contribution : 5.7327 %
||T1||/||T2|| : 4.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.682474 |
| 3 7 | 1 1 | 90 | | -0.682474 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.068719 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.068719 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.069465 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.069465 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.063993 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.063993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194183
Printed all double excitations greater than 0.047886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5288 %
Double Excitation Contribution : 12.4712 %
||T1||/||T2|| : 2.6492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.583382 |
| 3 7 | 1 1 | 90 | | 0.583382 |
| 5 1 | 1 3 | 29 | | -0.267778 |
| 5 1 | 2 3 | 30 | | -0.277724 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.073962 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.073962 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.078786 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.155813 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.155813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.187114
Printed all double excitations greater than 0.070629
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= 0.950983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706931 19.236581
2 0.950974 25.877318
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.347707574790917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3731 %
Double Excitation Contribution : 4.6269 %
||T1||/||T2|| : 4.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.211337 |
| 3 7 | 1 1 | 90 | | 0.211337 |
| 5 1 | 1 3 | 29 | | 0.912202 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.115861 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3662 %
Double Excitation Contribution : 5.6338 %
||T1||/||T2|| : 4.0927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.682843 |
| 3 7 | 1 1 | 90 | | -0.682843 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.068548 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.068548 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.069270 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.069270 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.061435 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.061435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194285
Printed all double excitations greater than 0.047471
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707607 19.254961
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707605 19.254918
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.591076324258381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4067 %
Double Excitation Contribution : 4.5933 %
||T1||/||T2|| : 4.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.212649 |
| 3 7 | 1 1 | 90 | | 0.212649 |
| 5 1 | 1 3 | 29 | | 0.911740 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.115372 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042864
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.905979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4887452570 13.2994349703
2 0.7676223609 20.8880669894
3 0.7712637802 20.9871550508
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.809936296671196
@@ 5 2 -198.531059192863353
@@ 5 3 -198.527417773497945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.1436 % / 0.5602 %
||T1||/||T2|| : 11.8781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.964489 |
| 5 1 | 2 3 | 30 | | -0.232779 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004141 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009471 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011852 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007768 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004273 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004517 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008294 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008294 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.004150 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.013273 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006045 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005761 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005761 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016210 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008839 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006269 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007936 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007936 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012940 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007078 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004001 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004001 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010175 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007231 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007304 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004157 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010259 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005998 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003987 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005359 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007108 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008937 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003648 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004317 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003670 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005936 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003670 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005936 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003987 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005359 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004319 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007108 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008937 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003648 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004317 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003558 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005514 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003375 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007680 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004387 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004617 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003461 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004254 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003543 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004387 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004617 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003461 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004254 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003543 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.008225 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003693 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005213 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003570 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004572 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004571 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003669 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003488 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009715 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012641 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003693 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005213 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003570 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004572 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004571 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003669 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003488 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009715 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012641 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009196 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003888 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004394 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003937 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010419 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006140 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003719 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003359 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.007891 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005317 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006659 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007552 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004942 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003810 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003830 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003830 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009196 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003888 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004394 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003937 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010419 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006140 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003719 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003359 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.007891 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005317 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006659 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007552 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004942 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003830 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003810 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8524 %
Double Excitation Contribution (+/-): 0.1725 % / 96.9751 %
||T1||/||T2|| : 0.1714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.115808 |
| 3 7 | 1 1 | 90 | | 0.115808 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.671139 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.671139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.033778
Printed all double excitations greater than 0.197127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7501 %
Double Excitation Contribution (+/-): 0.1692 % / 95.0807 %
||T1||/||T2|| : 0.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.145478 |
| 3 7 | 1 1 | 90 | | -0.145478 |
| 5 1 | 1 3 | 29 | | -0.050716 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.664340 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.664340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.043590
Printed all double excitations greater than 0.195192
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488923 13.304266
2 0.770527 20.967101
3 0.774134 21.065248
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488920 13.304198
2 0.770468 20.965514
3 0.774077 21.063707
Converged root to diff. 0.000057 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.524604537073941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2981 %
Double Excitation Contribution (+/-): 0.1433 % / 0.5586 %
||T1||/||T2|| : 11.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.964506 |
| 5 1 | 2 3 | 30 | | -0.232739 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004139 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009456 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011831 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007765 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004270 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004513 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008285 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008285 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.004145 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.013264 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006040 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005755 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005755 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016161 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008826 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006267 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007917 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007917 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012924 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007066 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003994 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003994 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010163 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007229 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007302 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004156 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010246 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005992 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003978 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005354 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007088 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008912 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003640 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004309 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003670 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005934 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003670 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005934 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003978 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005354 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004315 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007088 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008912 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003640 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004309 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003554 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005513 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003377 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007670 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004386 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004616 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003454 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004249 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003546 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004386 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004616 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003454 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004249 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003546 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.008219 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003683 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005204 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003571 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004575 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004569 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003667 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003487 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009697 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012625 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003683 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005204 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003571 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004575 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004569 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003667 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003487 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009697 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012625 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009173 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003882 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004388 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003934 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010393 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006123 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003714 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003358 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.007808 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005286 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006643 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007544 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004938 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003795 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003820 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003820 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009173 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003882 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004388 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003934 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010393 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006123 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003714 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003358 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.007808 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005286 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006643 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007544 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004938 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003820 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003795 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9710 %
Double Excitation Contribution (+/-): 0.1726 % / 96.8564 %
||T1||/||T2|| : 0.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.118344 |
| 3 7 | 1 1 | 90 | | 0.118344 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.670674 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.670674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.034473
Printed all double excitations greater than 0.197007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9836 %
Double Excitation Contribution (+/-): 0.1697 % / 94.8468 %
||T1||/||T2|| : 0.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.149406 |
| 3 7 | 1 1 | 90 | | -0.149406 |
| 5 1 | 1 3 | 29 | | -0.050575 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.663465 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.663465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.044648
Printed all double excitations greater than 0.194953
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= 0.770468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488923 13.304284
2 0.770543 20.967541
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.528138567769247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2981 %
Double Excitation Contribution (+/-): 0.1433 % / 0.5586 %
||T1||/||T2|| : 11.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.964506 |
| 5 1 | 2 3 | 30 | | -0.232739 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004139 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009456 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011831 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007765 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004270 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004513 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008285 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008285 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.004145 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.013264 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006040 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005755 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005755 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016161 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008826 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006267 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007917 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007917 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012924 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007066 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003994 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003994 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010163 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007229 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007302 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004156 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010246 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005992 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003978 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005354 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007088 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008912 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003640 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004309 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003670 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005934 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003670 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005934 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003978 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005354 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004315 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007088 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008912 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003640 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004309 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003554 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005513 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003377 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007670 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004386 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004616 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003454 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004249 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003546 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004386 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004616 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003454 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004249 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003546 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.008219 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003683 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005204 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003571 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004575 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004569 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003667 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003487 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009697 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012625 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003683 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005204 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003571 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004575 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004569 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003667 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003487 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009697 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012625 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009173 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003882 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004388 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003934 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010393 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006123 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003714 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003358 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.007808 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005286 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006643 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007544 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004938 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003795 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003820 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003820 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009173 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003882 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004388 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003934 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010393 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006123 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003714 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003358 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.007808 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005286 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006643 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007544 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004938 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003820 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003795 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9710 %
Double Excitation Contribution (+/-): 0.1726 % / 96.8564 %
||T1||/||T2|| : 0.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.118344 |
| 3 7 | 1 1 | 90 | | 0.118344 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.670674 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.670674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.034473
Printed all double excitations greater than 0.197007
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489272 13.313758
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489271 13.313751
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.809410197717199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3018 %
Double Excitation Contribution (+/-): 0.1428 % / 0.5554 %
||T1||/||T2|| : 11.9262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.964539 |
| 5 1 | 2 3 | 30 | | -0.232650 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004136 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009423 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011790 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007759 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004265 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004505 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008269 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008269 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.004135 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.013244 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006027 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005743 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005743 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016056 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008800 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006261 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007881 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007881 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012888 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007044 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003982 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003982 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010140 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007224 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007295 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004155 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010217 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005982 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003961 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005344 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007050 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008869 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003627 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004296 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003670 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005931 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003670 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005931 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003961 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005344 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004307 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007050 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008869 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003627 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004296 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003544 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005510 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003378 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007643 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004386 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004614 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003442 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004242 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003550 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004386 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004614 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003442 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004242 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003550 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.008211 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003666 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005189 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003570 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004579 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004566 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003663 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003485 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009661 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012595 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003666 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005189 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003570 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004579 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004566 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003663 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003485 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009661 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012595 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009113 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003864 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004378 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003929 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010328 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006091 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003699 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003356 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.007700 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005229 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006612 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007528 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004929 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003750 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003799 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003799 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009113 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003864 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004378 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003929 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010328 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006091 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003699 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003356 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.007700 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005229 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006612 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007528 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004929 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003799 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003750 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.003342
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.025611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5191860660 14.1277715183
2 0.8233834440 22.4054032474
3 0.9961486558 27.1065838041
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.779495487722244
@@ 6 2 -198.475298109695103
@@ 6 3 -198.302532897885641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4654 %
Double Excitation Contribution : 11.5346 %
||T1||/||T2|| : 2.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.919925 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.259028 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075312 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.084779 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.078344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188112
Printed all double excitations greater than 0.067925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7143 %
Double Excitation Contribution : 5.2857 %
||T1||/||T2|| : 4.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.963705 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.097981 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.049162 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.050599 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060346 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.054890 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.046080 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.062020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194643
Printed all double excitations greater than 0.045981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7155 %
Double Excitation Contribution : 82.2845 %
||T1||/||T2|| : 0.4640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.338588 |
| 5 2 | 1 1 | 22 | | 0.210998 |
| 5 2 | 2 1 | 23 | | -0.114514 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.844323 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.191195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.084180
Printed all double excitations greater than 0.181422
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519248 14.129463
2 0.823351 22.404520
3 0.996864 27.126043
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519247 14.129427
2 0.823352 22.404559
3 0.996847 27.125577
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.301834911379018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4929 %
Double Excitation Contribution : 11.5071 %
||T1||/||T2|| : 2.7731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.920078 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.258603 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075287 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.084702 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.078276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188141
Printed all double excitations greater than 0.067844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7240 %
Double Excitation Contribution : 5.2760 %
||T1||/||T2|| : 4.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.963756 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.097867 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.049083 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.050571 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060270 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.054812 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.046007 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.061953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2433 %
Double Excitation Contribution : 81.7567 %
||T1||/||T2|| : 0.4724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.346223 |
| 5 2 | 1 1 | 22 | | 0.210027 |
| 5 2 | 2 1 | 23 | | -0.116274 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.841400 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.191238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.085424
Printed all double excitations greater than 0.180839
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= 0.823352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519610 14.139295
2 0.823192 22.400181
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= 0.823192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519610 14.139303
2 0.823191 22.400173
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.475490320116023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6494 %
Double Excitation Contribution : 11.3506 %
||T1||/||T2|| : 2.7947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.920944 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.256180 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075167 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.084282 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.077841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.188308
Printed all double excitations greater than 0.067381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7798 %
Double Excitation Contribution : 5.2202 %
||T1||/||T2|| : 4.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.964026 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.097163 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.048576 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.050392 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.059872 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.054402 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.061574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045696
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520197 14.155285
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520196 14.155259
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.778485335810245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8906 %
Double Excitation Contribution : 11.1094 %
||T1||/||T2|| : 2.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.922271 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.252397 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.074961 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.083595 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.077227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.188564
Printed all double excitations greater than 0.066662
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.012598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4832436988 13.1497299538
2 0.8028957657 21.8479051599
3 0.9266093868 25.2143240364
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.815437854965694
@@ 6 2 -198.495785788059152
@@ 6 3 -198.372072166931360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7796 %
Double Excitation Contribution (+/-): 0.2141 % / 2.0063 %
||T1||/||T2|| : 6.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.963751 |
| 5 2 | 2 1 | 23 | | -0.204951 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.099998 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.039495 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.037046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2908 %
Double Excitation Contribution (+/-): 0.4803 % / 1.2288 %
||T1||/||T2|| : 7.5834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.977997 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048764 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.026343 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041448 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029391 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0262 %
Double Excitation Contribution (+/-): 2.7643 % / 79.2095 %
||T1||/||T2|| : 0.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.287943 |
| 5 2 | 1 1 | 22 | | 0.272675 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.833101 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.182825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.084915
Printed all double excitations greater than 0.181079
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483367 13.153092
2 0.802805 21.845446
3 0.929073 25.281361
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.929073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483367 13.153074
2 0.802814 21.845671
3 0.929007 25.279567
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.369674527296809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7948 %
Double Excitation Contribution (+/-): 0.2137 % / 1.9915 %
||T1||/||T2|| : 6.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.963855 |
| 5 2 | 2 1 | 23 | | -0.204826 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.099435 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.039379 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.036943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3023 %
Double Excitation Contribution (+/-): 0.4774 % / 1.2202 %
||T1||/||T2|| : 7.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.978069 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048607 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041286 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029278 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4446 %
Double Excitation Contribution (+/-): 2.7506 % / 78.8048 %
||T1||/||T2|| : 0.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.296628 |
| 5 2 | 1 1 | 22 | | 0.270820 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.830647 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.182819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.085894
Printed all double excitations greater than 0.180616
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= 0.802814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483544 13.157908
2 0.802695 21.842429
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= 0.802695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483544 13.157906
2 0.802694 21.842419
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.495987385148567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8164 %
Double Excitation Contribution (+/-): 0.2132 % / 1.9704 %
||T1||/||T2|| : 6.6930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.964005 |
| 5 2 | 2 1 | 23 | | -0.204638 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.098629 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.039233 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.036770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3181 %
Double Excitation Contribution (+/-): 0.4734 % / 1.2085 %
||T1||/||T2|| : 7.6457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.978151 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048387 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041072 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029131 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025938
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483973 13.169579
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483973 13.169585
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.814708189744380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8645 %
Double Excitation Contribution (+/-): 0.2119 % / 1.9235 %
||T1||/||T2|| : 6.7696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.964336 |
| 5 2 | 2 1 | 23 | | -0.204227 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.096829 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038875 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.036408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029227
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.025611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5191860660 14.1277715183
2 0.8233834440 22.4054032474
3 0.9961486558 27.1065838041
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.779495487722244
@@ 7 2 -198.475298109695132
@@ 7 3 -198.302532897885669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4654 %
Double Excitation Contribution : 11.5346 %
||T1||/||T2|| : 2.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.919925 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.259028 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075312 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.084779 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.078344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188112
Printed all double excitations greater than 0.067925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7143 %
Double Excitation Contribution : 5.2857 %
||T1||/||T2|| : 4.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.963705 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.097981 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.049162 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.050599 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060346 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.062020 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.046080 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.054890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194643
Printed all double excitations greater than 0.045981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7155 %
Double Excitation Contribution : 82.2845 %
||T1||/||T2|| : 0.4640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.338588 |
| 5 3 | 1 1 | 25 | | 0.210998 |
| 5 3 | 2 1 | 26 | | -0.114514 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.844323 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.191195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.084180
Printed all double excitations greater than 0.181422
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519248 14.129463
2 0.823351 22.404520
3 0.996864 27.126043
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519247 14.129427
2 0.823352 22.404559
3 0.996847 27.125577
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.301834911379018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4929 %
Double Excitation Contribution : 11.5071 %
||T1||/||T2|| : 2.7731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.920078 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.258603 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075287 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.084702 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.078276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.188141
Printed all double excitations greater than 0.067844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7240 %
Double Excitation Contribution : 5.2760 %
||T1||/||T2|| : 4.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.963756 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.097867 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.049083 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.050571 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060270 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.061953 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.046007 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.054812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2433 %
Double Excitation Contribution : 81.7567 %
||T1||/||T2|| : 0.4724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.346223 |
| 5 3 | 1 1 | 25 | | 0.210027 |
| 5 3 | 2 1 | 26 | | -0.116274 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.841400 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.191238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.085424
Printed all double excitations greater than 0.180839
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= 0.823352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519610 14.139295
2 0.823192 22.400181
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= 0.823192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519610 14.139303
2 0.823191 22.400173
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.475490320116052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6494 %
Double Excitation Contribution : 11.3506 %
||T1||/||T2|| : 2.7947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.920944 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.256180 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075167 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.084282 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.077841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.188308
Printed all double excitations greater than 0.067381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7798 %
Double Excitation Contribution : 5.2202 %
||T1||/||T2|| : 4.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.964026 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.097163 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.048576 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.050392 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.059872 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.061574 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.054402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045696
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520197 14.155285
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520196 14.155259
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.778485335810245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8906 %
Double Excitation Contribution : 11.1094 %
||T1||/||T2|| : 2.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.922271 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.252397 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.074961 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.083595 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.077227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.188564
Printed all double excitations greater than 0.066662
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.012598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4832436988 13.1497299538
2 0.8028957657 21.8479051599
3 0.9266093868 25.2143240364
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.815437854965694
@@ 7 2 -198.495785788059180
@@ 7 3 -198.372072166931389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7796 %
Double Excitation Contribution (+/-): 0.2141 % / 2.0063 %
||T1||/||T2|| : 6.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.963751 |
| 5 3 | 2 1 | 26 | | -0.204951 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.099998 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.039495 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.037046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2908 %
Double Excitation Contribution (+/-): 0.4803 % / 1.2288 %
||T1||/||T2|| : 7.5834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.977997 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048764 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.026343 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041448 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026826 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0262 %
Double Excitation Contribution (+/-): 2.7643 % / 79.2095 %
||T1||/||T2|| : 0.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.287943 |
| 5 3 | 1 1 | 25 | | 0.272675 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.833101 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.182825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.084915
Printed all double excitations greater than 0.181079
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483367 13.153092
2 0.802805 21.845446
3 0.929073 25.281361
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.929073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483367 13.153074
2 0.802814 21.845671
3 0.929007 25.279567
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.369674527296809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7948 %
Double Excitation Contribution (+/-): 0.2137 % / 1.9915 %
||T1||/||T2|| : 6.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.963855 |
| 5 3 | 2 1 | 26 | | -0.204826 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.099435 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.039379 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.036943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3023 %
Double Excitation Contribution (+/-): 0.4774 % / 1.2202 %
||T1||/||T2|| : 7.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.978069 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048607 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041286 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026730 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4446 %
Double Excitation Contribution (+/-): 2.7506 % / 78.8048 %
||T1||/||T2|| : 0.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.296628 |
| 5 3 | 1 1 | 25 | | 0.270820 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.830647 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.182819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.085894
Printed all double excitations greater than 0.180616
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= 0.802814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483544 13.157908
2 0.802695 21.842429
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= 0.802695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483544 13.157906
2 0.802694 21.842419
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.495987385148567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8164 %
Double Excitation Contribution (+/-): 0.2132 % / 1.9704 %
||T1||/||T2|| : 6.6930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.964005 |
| 5 3 | 2 1 | 26 | | -0.204638 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.098629 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.039233 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.036770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3181 %
Double Excitation Contribution (+/-): 0.4734 % / 1.2085 %
||T1||/||T2|| : 7.6457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.978151 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048387 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041072 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026607 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025938
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483973 13.169579
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483973 13.169585
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.814708189744380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8645 %
Double Excitation Contribution (+/-): 0.2119 % / 1.9235 %
||T1||/||T2|| : 6.7696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.964336 |
| 5 3 | 2 1 | 26 | | -0.204227 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.096829 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038875 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.036408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029227
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.955718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7620840071 20.7373607168
2 0.9509747649 25.8773397019
3 0.9528406468 25.9281129308
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.536597546642184
@@ 8 2 -198.347706788810910
@@ 8 3 -198.345840906925105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5808 %
Double Excitation Contribution : 99.4192 %
||T1||/||T2|| : 0.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.051487 |
| 3 6 | 1 1 | 30 | | -0.051487 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.679546 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.679546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.015241
Printed all double excitations greater than 0.199418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3609 %
Double Excitation Contribution : 5.6391 %
||T1||/||T2|| : 4.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.682825 |
| 3 6 | 1 1 | 30 | | 0.682825 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.068555 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.068555 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.061554 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.061554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1635 %
Double Excitation Contribution : 4.8365 %
||T1||/||T2|| : 4.4358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.685082 |
| 3 6 | 1 1 | 30 | | 0.685082 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.069114 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.069114 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.049204 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.049204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043984
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.952841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762149 20.739138
2 0.950972 25.877265
3 0.952837 25.928006
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.345844843562190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5812 %
Double Excitation Contribution : 99.4188 %
||T1||/||T2|| : 0.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.051510 |
| 3 6 | 1 1 | 30 | | -0.051510 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.679544 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.679544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.015248
Printed all double excitations greater than 0.199418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3609 %
Double Excitation Contribution : 5.6391 %
||T1||/||T2|| : 4.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.682825 |
| 3 6 | 1 1 | 30 | | 0.682825 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.068555 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.068555 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.061554 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.061554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1631 %
Double Excitation Contribution : 4.8369 %
||T1||/||T2|| : 4.4356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.685081 |
| 3 6 | 1 1 | 30 | | 0.685081 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.069114 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.069114 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.049222 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.049222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043986
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= 0.950972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762192 20.740291
2 0.950970 25.877217
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.347711300916785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5812 %
Double Excitation Contribution : 99.4188 %
||T1||/||T2|| : 0.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.051510 |
| 3 6 | 1 1 | 30 | | -0.051510 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.679544 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.679544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.015248
Printed all double excitations greater than 0.199418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3609 %
Double Excitation Contribution : 5.6391 %
||T1||/||T2|| : 4.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.682825 |
| 3 6 | 1 1 | 30 | | 0.682825 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.068555 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.068555 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.061554 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.061554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047494
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766331 20.852925
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766243 20.850541
Converged root to diff. 0.000088 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.532438262933027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6124 %
Double Excitation Contribution : 99.3876 %
||T1||/||T2|| : 0.0785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.052979 |
| 3 6 | 1 1 | 30 | | -0.052979 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.679359 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.679359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.015651
Printed all double excitations greater than 0.199387
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.951114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7666169748 20.8607090435
2 0.9289961636 25.2792715382
3 0.9482020595 25.8018905503
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.532064578907324
@@ 8 2 -198.369685390084868
@@ 8 3 -198.350479494197998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8128 %
Double Excitation Contribution (+/-): 0.1726 % / 97.0146 %
||T1||/||T2|| : 0.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.114948 |
| 3 6 | 1 1 | 30 | | 0.114948 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.671293 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.671293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.033543
Printed all double excitations greater than 0.197167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4247 %
Double Excitation Contribution (+/-): 0.4010 % / 1.1743 %
||T1||/||T2|| : 7.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692964 |
| 3 6 | 1 1 | 30 | | 0.692964 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034436 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034436 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.028655 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.027879 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.028655 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.027879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6759 %
Double Excitation Contribution (+/-): 0.5065 % / 2.8176 %
||T1||/||T2|| : 5.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690129 |
| 3 6 | 1 1 | 30 | | -0.690129 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.084952 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.084952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036464
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= 0.948202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766682 20.862476
2 0.928989 25.279087
3 0.948196 25.801725
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.350485587437248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8155 %
Double Excitation Contribution (+/-): 0.1726 % / 97.0119 %
||T1||/||T2|| : 0.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.115009 |
| 3 6 | 1 1 | 30 | | 0.115009 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.671284 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.671284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.033559
Printed all double excitations greater than 0.197164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4245 %
Double Excitation Contribution (+/-): 0.4010 % / 1.1745 %
||T1||/||T2|| : 7.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692964 |
| 3 6 | 1 1 | 30 | | 0.692964 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034436 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034436 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.028655 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.027893 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.028655 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.027893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6759 %
Double Excitation Contribution (+/-): 0.5065 % / 2.8176 %
||T1||/||T2|| : 5.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690129 |
| 3 6 | 1 1 | 30 | | -0.690129 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.084952 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.084952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036464
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= 0.928989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767112 20.874175
2 0.928983 25.278904
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.369698899986730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8318 %
Double Excitation Contribution (+/-): 0.1726 % / 96.9957 %
||T1||/||T2|| : 0.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.115363 |
| 3 6 | 1 1 | 30 | | 0.115363 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.671222 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.671222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.033656
Printed all double excitations greater than 0.197148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4252 %
Double Excitation Contribution (+/-): 0.4005 % / 1.1742 %
||T1||/||T2|| : 7.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692970 |
| 3 6 | 1 1 | 30 | | 0.692970 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034417 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034417 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.028634 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.027959 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.028634 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.027959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025098
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.770614 20.969477
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.770614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.770542 20.967520
Converged root to diff. 0.000072 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.528139330940633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9739 %
Double Excitation Contribution (+/-): 0.1726 % / 96.8535 %
||T1||/||T2|| : 0.1751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.118408 |
| 3 6 | 1 1 | 30 | | 0.118408 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.670664 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.670664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.034490
Printed all double excitations greater than 0.197004
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7428752609
Total MP2 energy: -199.2791707104
Total CC2 energy: -199.2838135065
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0862800 | 29.55918 | 238410.907 | 95.08 |
| ^1Ag | 2 | 1.0952263 | 29.80262 | 240374.377 | 96.93 |
| ^1Ag | 3 | 1.1395217 | 31.00796 | 250096.094 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9893601 | 26.92186 | 217139.438 | 99.19 |
| ^3Ag | 2 | 1.0319282 | 28.08020 | 226482.064 | 99.02 |
| ^3Ag | 3 | 1.0622903 | 28.90639 | 233145.774 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3144079 | 8.55548 | 69004.565 | 96.93 |
| ^1B3u | 2 | 0.9089781 | 24.73455 | 199497.621 | 95.59 |
| ^1B3u | 3 | 1.0512331 | 28.60551 | 230719.000 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2580531 | 7.02198 | 56636.100 | 99.06 |
| ^3B3u | 2 | 0.8871147 | 24.13962 | 194699.171 | 98.58 |
| ^3B3u | 3 | 1.0233941 | 27.84797 | 224609.037 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3144079 | 8.55548 | 69004.565 | 96.93 |
| ^1B2u | 2 | 0.9089781 | 24.73455 | 199497.621 | 95.59 |
| ^1B2u | 3 | 1.0512331 | 28.60551 | 230719.000 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2580531 | 7.02198 | 56636.100 | 99.06 |
| ^3B2u | 2 | 0.8871147 | 24.13962 | 194699.171 | 98.58 |
| ^3B2u | 3 | 1.0233941 | 27.84797 | 224609.037 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0914884 | 29.70091 | 239554.022 | 96.94 |
| ^1B1g | 2 | 1.0952261 | 29.80262 | 240374.334 | 96.60 |
| ^1B1g | 3 | 1.1748555 | 31.96944 | 257850.972 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0622902 | 28.90639 | 233145.745 | 99.10 |
| ^3B1g | 2 | 1.0924296 | 29.72652 | 239760.583 | 98.83 |
| ^3B1g | 3 | 1.1660327 | 31.72936 | 255914.593 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7153903 | 19.46676 | 157010.017 | 97.01 |
| ^1B1u | 2 | 0.9471117 | 25.77222 | 207866.990 | 96.35 |
| ^1B1u | 3 | 1.0261630 | 27.92332 | 225216.752 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4985411 | 13.56599 | 109417.120 | 99.47 |
| ^3B1u | 2 | 0.8875828 | 24.15236 | 194801.901 | 98.97 |
| ^3B1u | 3 | 0.9234944 | 25.12956 | 202683.591 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5389222 | 14.66482 | 118279.755 | 95.67 |
| ^1B2g | 2 | 0.8168704 | 22.22817 | 179282.326 | 96.01 |
| ^1B2g | 3 | 1.0249618 | 27.89063 | 224953.115 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4929179 | 13.41298 | 108182.974 | 98.85 |
| ^3B2g | 2 | 0.7972095 | 21.69317 | 174967.262 | 98.62 |
| ^3B2g | 3 | 1.0157708 | 27.64053 | 222935.920 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5389222 | 14.66482 | 118279.755 | 95.67 |
| ^1B3g | 2 | 0.8168704 | 22.22817 | 179282.326 | 96.01 |
| ^1B3g | 3 | 1.0249618 | 27.89063 | 224953.115 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4929179 | 13.41298 | 108182.974 | 98.85 |
| ^3B3g | 2 | 0.7972095 | 21.69317 | 174967.262 | 98.62 |
| ^3B3g | 3 | 1.0157708 | 27.64053 | 222935.920 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9466901 | 25.76075 | 207774.459 | 96.50 |
| ^1Au | 2 | 0.9471122 | 25.77223 | 207867.101 | 96.35 |
| ^1Au | 3 | 1.3215506 | 35.96122 | 290046.823 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9234949 | 25.12958 | 202683.706 | 98.76 |
| ^3Au | 2 | 0.9473873 | 25.77972 | 207927.472 | 98.62 |
| ^3Au | 3 | 1.3081553 | 35.59672 | 287106.908 | 97.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1975334777
2 ^1Ag -198.1885872480
3 ^1Ag -198.1442918465
1 ^3Ag -198.2944534197
2 ^3Ag -198.2518852845
3 ^3Ag -198.2215231883
1 ^1B3u -198.9694055702
2 ^1B3u -198.3748354537
3 ^1B3u -198.2325803834
1 ^3B3u -199.0257604457
2 ^3B3u -198.3966988037
3 ^3B3u -198.2604194254
1 ^1B2u -198.9694055702
2 ^1B2u -198.3748354537
3 ^1B2u -198.2325803834
1 ^3B2u -199.0257604457
2 ^3B2u -198.3966988037
3 ^3B2u -198.2604194254
1 ^1B1g -198.1923250599
2 ^1B1g -198.1885874439
3 ^1B1g -198.1089580203
1 ^3B1g -198.2215233184
2 ^3B1g -198.1913838976
3 ^3B1g -198.1177808142
1 ^1B1u -198.5684232241
2 ^1B1u -198.3367018039
3 ^1B1u -198.2576504717
1 ^3B1u -198.7852724223
2 ^3B1u -198.3962307304
3 ^3B1u -198.3603191087
1 ^1B2g -198.7448912825
2 ^1B2g -198.4669431155
3 ^1B2g -198.2588516912
1 ^3B2g -198.7908956029
2 ^3B2g -198.4866039955
3 ^3B2g -198.2680427079
1 ^1B3g -198.7448912825
2 ^1B3g -198.4669431155
3 ^1B3g -198.2588516912
1 ^3B3g -198.7908956029
2 ^3B3g -198.4866039955
3 ^3B3g -198.2680427079
1 ^1Au -198.3371234068
2 ^1Au -198.3367012981
3 ^1Au -197.9622629275
1 ^3Au -198.3603185812
2 ^3Au -198.3364262273
3 ^3Au -197.9756581683
Total SCF energy: -198.7428752609
Total RSTAR energy: -199.2838135065
Total CCSD energy: -199.2840090400
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8108246 | 22.06366 | 177955.426 | 0.84 |
| ^1Ag | 2 | 0.8204888 | 22.32664 | 180076.477 | 3.65 |
| ^1Ag | 3 | 1.0655109 | 28.99403 | 233852.620 | 89.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9824573 | 26.73402 | 215624.462 | 98.90 |
| ^3Ag | 2 | 1.0249220 | 27.88955 | 224944.377 | 98.84 |
| ^3Ag | 3 | 1.0614838 | 28.88444 | 232968.754 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3126206 | 8.50684 | 68612.298 | 96.08 |
| ^1B3u | 2 | 0.9146600 | 24.88917 | 200744.675 | 95.19 |
| ^1B3u | 3 | 1.0597742 | 28.83792 | 232593.553 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2550688 | 6.94078 | 55981.131 | 98.93 |
| ^3B3u | 2 | 0.8902984 | 24.22625 | 195397.917 | 98.60 |
| ^3B3u | 3 | 1.0314703 | 28.06774 | 226381.571 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3126206 | 8.50684 | 68612.298 | 96.08 |
| ^1B2u | 2 | 0.9146600 | 24.88917 | 200744.675 | 95.19 |
| ^1B2u | 3 | 1.0597742 | 28.83792 | 232593.553 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2550688 | 6.94078 | 55981.131 | 98.93 |
| ^3B2u | 2 | 0.8902984 | 24.22625 | 195397.917 | 98.60 |
| ^3B2u | 3 | 1.0314703 | 28.06774 | 226381.571 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8108245 | 22.06366 | 177955.396 | 0.45 |
| ^1B1g | 2 | 1.0930777 | 29.74416 | 239902.817 | 96.95 |
| ^1B1g | 3 | 1.0976008 | 29.86724 | 240895.537 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7884336 | 21.45437 | 173041.161 | 1.65 |
| ^3B1g | 2 | 1.0614822 | 28.88440 | 232968.404 | 99.14 |
| ^3B1g | 3 | 1.0936074 | 29.75857 | 240019.080 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7128959 | 19.39888 | 156462.558 | 96.09 |
| ^1B1u | 2 | 0.9515831 | 25.89389 | 208848.348 | 96.17 |
| ^1B1u | 3 | 1.0384874 | 28.25868 | 227921.647 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4882243 | 13.28526 | 107152.853 | 99.38 |
| ^3B1u | 2 | 0.8841252 | 24.05827 | 194043.059 | 95.80 |
| ^3B1u | 3 | 0.9059792 | 24.65295 | 198839.449 | 61.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5270859 | 14.34274 | 115681.982 | 92.35 |
| ^1B2g | 2 | 0.8231672 | 22.39952 | 180664.325 | 95.87 |
| ^1B2g | 3 | 1.0256114 | 27.90831 | 225095.688 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4873151 | 13.26052 | 106953.300 | 98.47 |
| ^3B2g | 2 | 0.8022325 | 21.82986 | 176069.671 | 98.71 |
| ^3B2g | 3 | 1.0125983 | 27.55420 | 222239.644 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5270859 | 14.34274 | 115681.982 | 92.35 |
| ^1B3g | 2 | 0.8231672 | 22.39952 | 180664.325 | 95.87 |
| ^1B3g | 3 | 1.0256114 | 27.90831 | 225095.688 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4873151 | 13.26052 | 106953.300 | 98.47 |
| ^3B3g | 2 | 0.8022325 | 21.82986 | 176069.671 | 98.71 |
| ^3B3g | 3 | 1.0125983 | 27.55420 | 222239.644 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9059694 | 24.65268 | 198837.303 | 9.14 |
| ^1Au | 2 | 0.9515819 | 25.89386 | 208848.095 | 96.17 |
| ^1Au | 3 | 0.9557178 | 26.00641 | 209755.817 | 89.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9059791 | 24.65295 | 198839.429 | 61.78 |
| ^3Au | 2 | 0.9353984 | 25.45349 | 205296.225 | 91.16 |
| ^3Au | 3 | 0.9511143 | 25.88114 | 208745.448 | 98.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4731844494
2 ^1Ag -198.4635202340
3 ^1Ag -198.2184980945
1 ^3Ag -198.3015516926
2 ^3Ag -198.2590870360
3 ^3Ag -198.2225252856
1 ^1B3u -198.9713884066
2 ^1B3u -198.3693489939
3 ^1B3u -198.2242348245
1 ^3B3u -199.0289402381
2 ^3B3u -198.3937106141
3 ^3B3u -198.2525386961
1 ^1B2u -198.9713884066
2 ^1B2u -198.3693489939
3 ^1B2u -198.2242348245
1 ^3B2u -199.0289402381
2 ^3B2u -198.3937106141
3 ^3B2u -198.2525386961
1 ^1B1g -198.4731845889
2 ^1B1g -198.1909313693
3 ^1B1g -198.1864082013
1 ^3B1g -198.4955754893
2 ^3B1g -198.2225268775
3 ^3B1g -198.1904016336
1 ^1B1u -198.5711131644
2 ^1B1u -198.3324259413
3 ^1B1u -198.2455215973
1 ^3B1u -198.7957847125
2 ^3B1u -198.3998837993
3 ^3B1u -198.3780298384
1 ^1B2g -198.7569231432
2 ^1B2g -198.4608418001
3 ^1B2g -198.2583976139
1 ^3B2g -198.7966939433
2 ^3B2g -198.4817765850
3 ^3B2g -198.2714107048
1 ^1B3g -198.7569231432
2 ^1B3g -198.4608418001
3 ^1B3g -198.2583976139
1 ^3B3g -198.7966939433
2 ^3B3g -198.4817765850
3 ^3B3g -198.2714107048
1 ^1Au -198.3780396186
2 ^1Au -198.3324270951
3 ^1Au -198.3282912088
1 ^3Au -198.3780299314
2 ^3Au -198.3486106043
3 ^3Au -198.3328947869
Total SCF energy: -198.7428752609
Total RSTAR energy: -199.2840090400
Total CC3 energy: -199.2986815537
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6496317 | 17.67738 | 142577.674 | 0.34 |
| ^1Ag | 2 | 0.6680618 | 18.17889 | 146622.623 | 1.56 |
| ^1Ag | 3 | 1.0374606 | 28.23074 | 227696.288 | 79.41 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9816042 | 26.71081 | 215437.228 | 98.56 |
| ^3Ag | 2 | 1.0234332 | 27.84903 | 224617.626 | 98.60 |
| ^3Ag | 3 | 1.0620890 | 28.90091 | 233101.580 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3115109 | 8.47664 | 68368.747 | 95.29 |
| ^1B3u | 2 | 0.9124809 | 24.82987 | 200266.412 | 93.56 |
| ^1B3u | 3 | 1.0555593 | 28.72323 | 231668.495 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2548480 | 6.93477 | 55932.666 | 98.74 |
| ^3B3u | 2 | 0.8886480 | 24.18134 | 195035.697 | 98.11 |
| ^3B3u | 3 | 1.0277827 | 27.96739 | 225572.235 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3115109 | 8.47664 | 68368.747 | 95.29 |
| ^1B2u | 2 | 0.9124809 | 24.82987 | 200266.412 | 93.56 |
| ^1B2u | 3 | 1.0555593 | 28.72323 | 231668.495 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2548480 | 6.93477 | 55932.666 | 98.74 |
| ^3B2u | 2 | 0.8886480 | 24.18134 | 195035.697 | 98.11 |
| ^3B2u | 3 | 1.0277827 | 27.96739 | 225572.235 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6496313 | 17.67737 | 142577.590 | 0.18 |
| ^1B1g | 2 | 1.0936231 | 29.75900 | 240022.518 | 96.33 |
| ^1B1g | 3 | 1.0970207 | 29.85145 | 240768.201 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6208933 | 16.89536 | 136270.316 | 0.66 |
| ^3B1g | 2 | 1.0620882 | 28.90089 | 233101.424 | 98.96 |
| ^3B1g | 3 | 1.0923703 | 29.72491 | 239747.572 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7076052 | 19.25492 | 155301.395 | 95.41 |
| ^1B1u | 2 | 0.9509740 | 25.87732 | 208714.662 | 94.37 |
| ^1B1u | 3 | 1.0325946 | 28.09833 | 226628.319 | 87.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4892714 | 13.31375 | 107382.650 | 99.30 |
| ^3B1u | 2 | 0.7705430 | 20.96754 | 169114.636 | 2.97 |
| ^3B1u | 3 | 0.7740770 | 21.06371 | 169890.266 | 4.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5201962 | 14.15526 | 114169.872 | 88.89 |
| ^1B2g | 2 | 0.8231912 | 22.40017 | 180669.591 | 94.78 |
| ^1B2g | 3 | 0.9968466 | 27.12558 | 218782.547 | 18.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4839734 | 13.16959 | 106219.875 | 97.86 |
| ^3B2g | 2 | 0.8026942 | 21.84242 | 176171.005 | 98.32 |
| ^3B2g | 3 | 0.9290070 | 25.27957 | 203893.473 | 18.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5201962 | 14.15526 | 114169.872 | 88.89 |
| ^1B3g | 2 | 0.8231912 | 22.40017 | 180669.591 | 94.78 |
| ^1B3g | 3 | 0.9968466 | 27.12558 | 218782.547 | 18.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4839734 | 13.16959 | 106219.875 | 97.86 |
| ^3B3g | 2 | 0.8026942 | 21.84242 | 176171.005 | 98.32 |
| ^3B3g | 3 | 0.9290070 | 25.27957 | 203893.473 | 18.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7662433 | 20.85054 | 168170.962 | 0.61 |
| ^1Au | 2 | 0.9509703 | 25.87722 | 208713.844 | 94.36 |
| ^1Au | 3 | 0.9528367 | 25.92801 | 209123.484 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7705422 | 20.96752 | 169114.469 | 2.97 |
| ^3Au | 2 | 0.9289827 | 25.27890 | 203888.124 | 98.43 |
| ^3Au | 3 | 0.9481960 | 25.80172 | 208104.958 | 96.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6490498638
2 ^1Ag -198.6306197224
3 ^1Ag -198.2612209195
1 ^3Ag -198.3170773091
2 ^3Ag -198.2752483368
3 ^3Ag -198.2365925991
1 ^1B3u -198.9871706172
2 ^1B3u -198.3862006329
3 ^1B3u -198.2431222133
1 ^3B3u -199.0438335723
2 ^3B3u -198.4100335238
3 ^3B3u -198.2708988179
1 ^1B2u -198.9871706172
2 ^1B2u -198.3862006329
3 ^1B2u -198.2431222133
1 ^3B2u -199.0438335723
2 ^3B2u -198.4100335238
3 ^3B2u -198.2708988179
1 ^1B1g -198.6490502474
2 ^1B1g -198.2050584831
3 ^1B1g -198.2016609003
1 ^3B1g -198.6777883014
2 ^3B1g -198.2365933063
3 ^3B1g -198.2063112288
1 ^1B1u -198.5910763243
2 ^1B1u -198.3477075748
3 ^1B1u -198.2660869437
1 ^3B1u -198.8094101977
2 ^3B1u -198.5281385678
3 ^3B1u -198.5246045371
1 ^1B2g -198.7784853358
2 ^1B2g -198.4754903201
3 ^1B2g -198.3018349114
1 ^3B2g -198.8147081897
2 ^3B2g -198.4959873851
3 ^3B2g -198.3696745273
1 ^1B3g -198.7784853358
2 ^1B3g -198.4754903201
3 ^1B3g -198.3018349114
1 ^3B3g -198.8147081897
2 ^3B3g -198.4959873851
3 ^3B3g -198.3696745273
1 ^1Au -198.5324382629
2 ^1Au -198.3477113009
3 ^1Au -198.3458448436
1 ^3Au -198.5281393309
2 ^3Au -198.3696989000
3 ^3Au -198.3504855874
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24751.846 4986.240
Date and time (Linux) : Wed Oct 9 11:32:05 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 52 minutes 32 seconds
Total wall time used in DALTON: 1 hour 23 minutes 6 seconds
Date and time (Linux) : Wed Oct 9 11:32:05 2019
Host name : nazare089.cluster
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