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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-14.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 11:31:36 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.213693 0.000000 1.000000 0.000000
IC 5.213693 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 96933.02 MHz ( 3.233338 cm-1)
@ Nuclear repulsion energy : 57.857142857143 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 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.496021 -2.263869 -0.629950
Huckel EHT eigenvalues for symmetry : 2
-0.964625
Huckel EHT eigenvalues for symmetry : 3
-0.964625
Huckel EHT eigenvalues for symmetry : 5
-26.453360 -1.260442 -0.266759
Huckel EHT eigenvalues for symmetry : 6
-0.495375
Huckel EHT eigenvalues for symmetry : 7
-0.495375
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:31:36 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -196.022703702 6.38D+00 -1.96D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.957551
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.050708791 1.64D+00 -1.03D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948418
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -197.136091161 5.29D-01 -8.54D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.964917
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -197.144996146 7.72D-02 -8.90D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960131
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -197.145411017 1.19D-02 -4.15D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960681
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -197.145419098 1.52D-03 -8.08D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960594
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -197.145419243 2.84D-04 -1.45D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960603
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -197.145419246 1.14D-05 -2.94D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960600
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -197.145419246 4.73D-07 -5.40D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.145419245628 4.73D-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 -26.41037282 -2.75412284 -1.08249383 0.69961346 0.78497848
1.79210638 2.59288510 3.38018956 5.07728972 6.64204895
7.74061893 8.64932889 9.53598903 13.10799922 14.75101348
22.17241718
2 B3u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909
7.16095709 8.69643278 9.90279385
3 B2u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909
7.16095709 8.69643278 9.90279385
4 B1g 1.79210638 6.64204895 8.64932889
5 B1u -26.39796568 -1.23814211 0.58850532 1.41997305 1.94546815
2.69941866 3.56064393 4.20910768 8.18973484 8.84443613
9.14129227 9.67553704 10.72678770 17.90276265 22.62658663
59.17663269
6 B2g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181
8.13074212 9.84170507 12.93161583
7 B3g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181
8.13074212 9.84170507 12.93161583
8 Au 2.69941866 8.84443613 9.67553704
E(LUMO) : 0.58850532 au (symmetry 5)
- E(HOMO) : -0.32144125 au (symmetry 6)
------------------------------------------
gap : 0.90994657 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.141 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.145419245628
@ Nuclear repulsion: 57.857142857143
@ Electronic energy: -255.002562102771
@ Final gradient norm: 0.000000472699
Date and time (Linux) : Wed Oct 9 11:31:36 2019
Host name : nazare020.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 0.7024 -0.0428 0.0205 -0.0477 0.0315 -0.0000 -0.1691
2 F :s -0.0105 0.5731 0.3233 0.1431 0.1023 -0.0000 -0.9238
3 F :s 0.0072 -0.0086 -0.0170 0.4900 0.0617 0.0000 0.6649
4 F :s 0.0005 -0.1395 0.1717 -1.8702 0.1632 -0.0000 -0.8435
5 F :pz -0.0110 -0.4728 0.7128 0.1571 -0.1479 -0.0000 0.4427
6 F :pz 0.0070 0.1225 -0.0871 0.1703 -0.5309 0.0000 -1.1148
7 F :pz 0.0041 0.1425 -0.1305 0.0591 1.4628 0.0000 0.9041
8 F :dxx 0.0006 -0.0052 0.0048 0.0471 -0.0081 0.0025 0.0771
9 F :dyy 0.0006 -0.0052 0.0048 0.0471 -0.0081 -0.0025 0.0771
10 F :dzz 0.0013 0.0191 -0.0172 0.0557 0.0286 0.0000 0.0764
11 F :dxx 0.0019 -0.0124 0.0015 0.3516 0.0437 0.2933 0.6604
12 F :dyy 0.0019 -0.0124 0.0015 0.3516 0.0437 -0.2933 0.6604
13 F :dzz 0.0005 0.0068 -0.0202 0.3920 -0.0200 0.0000 -0.0190
14 F :fxxz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 -0.0047 0.0476
15 F :fyyz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 0.0047 0.0476
16 F :fzzz 0.0001 -0.0075 0.0041 -0.0139 0.0473 0.0000 0.1019
Orbital 8 9 10 11 12 13
1 F :s 0.5981 0.4241 -0.0000 0.4023 -0.0000 0.6419
2 F :s 2.6442 1.6669 -0.0000 1.4350 -0.0000 1.9650
3 F :s -0.6045 0.1838 0.0000 -0.7673 0.0000 -1.2047
4 F :s 0.3078 -0.9294 0.0000 -0.1359 0.0000 0.0172
5 F :pz 1.0659 -1.6875 0.0000 0.1484 -0.0000 -0.0200
6 F :pz -1.8568 3.2680 -0.0000 1.5489 -0.0000 -3.4554
7 F :pz 0.1706 0.5644 0.0000 -0.6646 -0.0000 0.2218
8 F :dxx -0.0987 -0.0237 -0.1011 0.0839 -0.3940 -0.0675
9 F :dyy -0.0987 -0.0237 0.1011 0.0839 0.3940 -0.0675
10 F :dzz -0.0809 -0.0110 0.0000 -0.5042 0.0000 -0.3621
11 F :dxx -0.4824 0.2140 0.1071 -0.3781 0.1571 -0.4861
12 F :dyy -0.4824 0.2140 -0.1071 -0.3781 -0.1571 -0.4861
13 F :dzz -0.8346 -0.7056 0.0000 0.1415 0.0000 0.0979
14 F :fxxz 0.1190 -0.1608 0.2868 -0.2222 -0.0998 0.5685
15 F :fyyz 0.1190 -0.1608 -0.2868 -0.2222 0.0998 0.5685
16 F :fzzz 0.1647 -0.3124 0.0000 -0.3166 0.0000 0.5090
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7157 -0.1444 0.0220 -2.3325 0.0000 0.6922 0.0706
2 F :px -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766
3 F :px -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004
4 F :dxz -0.0271 0.0219 0.0159 0.0313 0.0000 0.5358 -0.1608
5 F :dxz -0.0311 0.0274 0.6782 -0.0108 -0.0000 -0.3353 0.0603
6 F :fxxx -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470
7 F :fxyy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470
8 F :fxzz 0.0092 0.0499 -0.0266 -0.3158 -0.0000 -0.2231 -0.4635
Orbital 8
1 F :px 0.5835
2 F :px -0.7086
3 F :px -0.1743
4 F :dxz -0.6355
5 F :dxz 0.4378
6 F :fxxx 0.2008
7 F :fxyy 0.2008
8 F :fxzz -0.3556
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7157 -0.1444 0.0220 -2.3325 -0.0000 0.6922 0.0706
2 F :py -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766
3 F :py -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004
4 F :dyz -0.0271 0.0219 0.0159 0.0313 -0.0000 0.5358 -0.1608
5 F :dyz -0.0311 0.0274 0.6782 -0.0108 0.0000 -0.3353 0.0603
6 F :fxxy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470
7 F :fyyy -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470
8 F :fyzz 0.0092 0.0499 -0.0266 -0.3158 0.0000 -0.2231 -0.4635
Orbital 8
1 F :py 0.5835
2 F :py -0.7086
3 F :py -0.1743
4 F :dyz -0.6355
5 F :dyz 0.4378
6 F :fxxy 0.2008
7 F :fyyy 0.2008
8 F :fyzz -0.3556
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0051 -0.2022 0.7879
2 F :dxy 0.5866 0.2143 -0.3141
3 F :fxyz -0.0093 0.5736 0.1996
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7035 0.0019 -0.0547 -0.0273 0.0672 0.0000 0.0378
2 F :s -0.0101 0.6381 -0.4422 0.0823 -0.2332 0.0000 0.4638
3 F :s 0.0047 -0.0048 0.1153 0.8503 -0.2462 -0.0000 -1.6327
4 F :s -0.0007 0.1784 -7.7422 -16.0313 7.5973 -0.0000 9.4081
5 F :pz -0.0108 0.3389 -0.0302 0.2102 0.5297 -0.0000 1.2488
6 F :pz 0.0109 -0.0244 0.2196 1.2746 -0.3337 0.0000 -0.2946
7 F :pz 0.0040 -0.0805 3.4338 4.4384 -2.6743 0.0000 -2.3701
8 F :dxx 0.0004 0.0027 0.0083 0.0755 -0.0385 0.0043 -0.1515
9 F :dyy 0.0004 0.0027 0.0083 0.0755 -0.0385 -0.0043 -0.1515
10 F :dzz 0.0017 -0.0048 0.0115 0.0466 0.0136 -0.0000 -0.0887
11 F :dxx 0.0010 0.0061 0.1486 0.7100 -0.3962 -0.4780 -1.1696
12 F :dyy 0.0010 0.0061 0.1486 0.7100 -0.3962 0.4780 -1.1696
13 F :dzz 0.0006 -0.0135 -0.0319 0.4782 0.2388 0.0000 -1.5246
14 F :fxxz -0.0002 0.0001 0.0085 -0.0517 -0.0109 0.0120 0.0975
15 F :fyyz -0.0002 0.0001 0.0085 -0.0517 -0.0109 -0.0120 0.0975
16 F :fzzz -0.0008 0.0023 0.0194 -0.0175 -0.0433 -0.0000 0.0710
Orbital 8 9 10 11 12
1 F :s 0.4031 -0.0269 -0.0000 -0.0761 -0.0000
2 F :s 2.1151 -0.4857 -0.0000 -0.2389 -0.0000
3 F :s -0.7795 -2.2947 -0.0000 0.2916 0.0000
4 F :s 8.7360 3.5807 0.0000 1.8675 0.0000
5 F :pz -1.4007 -0.8664 -0.0000 -1.2509 0.0000
6 F :pz 0.7554 2.7911 0.0000 0.9943 -0.0000
7 F :pz -2.1572 -0.1013 -0.0000 -0.1285 -0.0000
8 F :dxx -0.0641 -0.2517 -0.3759 0.1047 -0.1863
9 F :dyy -0.0641 -0.2517 0.3759 0.1047 0.1863
10 F :dzz -0.1259 -0.1644 0.0000 0.0175 0.0000
11 F :dxx -1.0334 -0.7942 0.3430 -0.2712 -0.1173
12 F :dyy -1.0334 -0.7942 -0.3430 -0.2712 0.1173
13 F :dzz -0.2857 -1.8490 -0.0000 0.1006 0.0000
14 F :fxxz -0.1053 0.2037 -0.2141 0.3057 0.4911
15 F :fyyz -0.1053 0.2037 0.2141 0.3057 -0.4911
16 F :fzzz -0.0700 0.2839 0.0000 -0.2856 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748
2 F :px 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015
3 F :px 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519
4 F :dxz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322
5 F :dxz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324
6 F :fxxx 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353
7 F :fxyy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353
8 F :fxzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279
Orbital 8
1 F :px -0.0763
2 F :px -1.0004
3 F :px -0.2591
4 F :dxz 1.0361
5 F :dxz 1.2768
6 F :fxxx 0.0454
7 F :fxyy 0.0454
8 F :fxzz -0.9143
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748
2 F :py 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015
3 F :py 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519
4 F :dyz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322
5 F :dyz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324
6 F :fxxy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353
7 F :fyyy 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353
8 F :fyzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279
Orbital 8
1 F :py -0.0763
2 F :py -1.0004
3 F :py -0.2591
4 F :dyz 1.0361
5 F :dyz 1.2768
6 F :fxxy 0.0454
7 F :fyyy 0.0454
8 F :fyzz -0.9143
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0085 -0.7518 0.3725
2 F :dxy 0.9560 0.6860 0.2345
3 F :fxyz -0.0239 -0.4282 -0.9822
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:31:36 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4104
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3980
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -197.6184180311778391
Iter. 1: Coupled cluster CC2 energy : -197.6183794463672712
Iter. 2: Coupled cluster CC2 energy : -197.6199616807597010
Iter. 3: Coupled cluster CC2 energy : -197.6201107310464238
Iter. 4: Coupled cluster CC2 energy : -197.6200875229331189
Iter. 5: Coupled cluster CC2 energy : -197.6200862783962577
Iter. 6: Coupled cluster CC2 energy : -197.6200864939559665
Iter. 7: Coupled cluster CC2 energy : -197.6200865170484064
Iter. 8: Coupled cluster CC2 energy : -197.6200865124876600
CC2 energy converged to within 0.10D-07 is -197.620086512488
Final 2-norm of the CC vector function: 3.53372561D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1454192456
Total MP2 energy: -197.6184180312
Total CC2 energy: -197.6200865125
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8889396293 24.1892777932
2 1.0092565197 27.4632669248
3 1.3193719466 35.9019369550
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.731146883156157
@@ 1 2 -196.610829992755328
@@ 1 3 -196.300714565878735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution : 1.8058 %
||T1||/||T2|| : 7.3742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.699320 |
| 7 7 | 1 1 | 62 | | -0.699320 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043140 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4603 %
Double Excitation Contribution : 2.5397 %
||T1||/||T2|| : 6.1947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.673374 |
| 7 7 | 1 1 | 62 | | 0.673374 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.045601 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.074432 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.045601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8864 %
Double Excitation Contribution : 3.1136 %
||T1||/||T2|| : 5.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.917831 |
| 1 1 | 2 2 | 15 | | 0.308434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.037465 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.052515 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.052515 |
| 1 1 5 5 | 1 1 1 1 | 43 43 | 6965 | 0.036026 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.038523 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.038523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035291
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8256206450 22.4662805825
2 0.8601867075 23.4068709905
3 1.2290696128 33.4446854556
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.794465867496541
@@ 1 2 -196.759899804972008
@@ 1 3 -196.391016899655654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4457 %
Double Excitation Contribution (+/-): 0.2740 % / 0.2802 %
||T1||/||T2|| : 13.3948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.692824 |
| 7 7 | 1 1 | 62 | | 0.692824 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3384 %
Double Excitation Contribution (+/-): 0.1944 % / 0.4672 %
||T1||/||T2|| : 12.2536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.701630 |
| 7 7 | 1 1 | 62 | | 0.701630 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0964 %
Double Excitation Contribution (+/-): 0.2915 % / 0.6120 %
||T1||/||T2|| : 10.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.871143 |
| 5 5 | 1 1 | 41 | | -0.400591 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024368 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019011
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5212218806 14.1831688515
2 1.2830301829 34.9130272589
3 1.3041732524 35.4883594461
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.098864631892695
@@ 2 2 -196.337056329624914
@@ 2 3 -196.315913260134579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9160 %
Double Excitation Contribution : 3.0840 %
||T1||/||T2|| : 5.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.982079 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037427 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046580 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.081870 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.036911 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.070505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4011 %
Double Excitation Contribution : 2.5989 %
||T1||/||T2|| : 6.1219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.210843 |
| 5 6 | 2 1 | 39 | | 0.941532 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.032525 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.068877 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.050841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9431 %
Double Excitation Contribution : 3.0569 %
||T1||/||T2|| : 5.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.954835 |
| 5 6 | 2 1 | 39 | | -0.203023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.052852 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.056975 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.052507 |
| 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | 0.036031 |
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037001 |
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.037452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5021451307 13.6640640795
2 1.2324469351 33.5365870692
3 1.2954472081 35.2509117042
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.117941381829240
@@ 2 2 -196.387639577396044
@@ 2 3 -196.324639304356282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9716 %
Double Excitation Contribution (+/-): 0.3309 % / 0.6975 %
||T1||/||T2|| : 9.8103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.989898 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.038336 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.031599 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2492 %
Double Excitation Contribution (+/-): 0.2413 % / 0.5095 %
||T1||/||T2|| : 11.4977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.227752 |
| 2 1 | 1 2 | 8 | | -0.414769 |
| 5 6 | 2 1 | 39 | | 0.851746 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.021992 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.022142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0144 %
Double Excitation Contribution (+/-): 0.2871 % / 0.6985 %
||T1||/||T2|| : 10.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.886062 |
| 5 6 | 2 1 | 39 | | 0.423712 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.027537 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.020562 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.024214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019856
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5212218806 14.1831688515
2 1.2830301829 34.9130272589
3 1.3041732524 35.4883594461
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.098864631892667
@@ 3 2 -196.337056329624914
@@ 3 3 -196.315913260134579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9160 %
Double Excitation Contribution : 3.0840 %
||T1||/||T2|| : 5.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.982079 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046580 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.070505 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.081870 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.036911 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4011 %
Double Excitation Contribution : 2.5989 %
||T1||/||T2|| : 6.1219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.210843 |
| 5 7 | 2 1 | 42 | | 0.941532 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.032525 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.050841 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.068877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9431 %
Double Excitation Contribution : 3.0569 %
||T1||/||T2|| : 5.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.954835 |
| 5 7 | 2 1 | 42 | | -0.203023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.052852 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.052507 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.056975 |
| 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.036031 |
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037452 |
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.037001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5021451307 13.6640640795
2 1.2324469351 33.5365870692
3 1.2954472081 35.2509117042
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.117941381829240
@@ 3 2 -196.387639577396044
@@ 3 3 -196.324639304356253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9716 %
Double Excitation Contribution (+/-): 0.3309 % / 0.6975 %
||T1||/||T2|| : 9.8103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.989898 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.034898 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.038336 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.031599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2492 %
Double Excitation Contribution (+/-): 0.2413 % / 0.5095 %
||T1||/||T2|| : 11.4977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.227752 |
| 3 1 | 1 2 | 8 | | -0.414769 |
| 5 7 | 2 1 | 42 | | 0.851746 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.022142 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.021992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0144 %
Double Excitation Contribution (+/-): 0.2871 % / 0.6985 %
||T1||/||T2|| : 10.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.886062 |
| 5 7 | 2 1 | 42 | | 0.423712 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.020562 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.024214 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.027537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019856
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8835591320 24.0428670134
2 0.8889386493 24.1892511258
3 1.4773078304 40.1995909688
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.736527380476815
@@ 4 2 -196.731147863164523
@@ 4 3 -196.142778682108599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9120 %
Double Excitation Contribution : 2.0880 %
||T1||/||T2|| : 6.8478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.697793 |
| 7 6 | 1 1 | 24 | | 0.697793 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.038864 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.038864 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.038864 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7370 %
Double Excitation Contribution : 2.2630 %
||T1||/||T2|| : 6.5718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.697690 |
| 7 6 | 1 1 | 24 | | 0.697690 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045432 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040666 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040666 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.045432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3665 %
Double Excitation Contribution : 4.6335 %
||T1||/||T2|| : 4.5367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689389 |
| 3 2 | 1 1 | 7 | | 0.689389 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.051015 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.046113 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.051015 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | 0.046113 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.048194 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.048194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043051
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8601868228 23.4068741284
2 0.8842947680 24.0628846872
3 1.4641165732 39.8406386014
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.759899689657402
@@ 4 2 -196.735791744475506
@@ 4 3 -196.155969939290628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3384 %
Double Excitation Contribution (+/-): 0.1944 % / 0.4672 %
||T1||/||T2|| : 12.2536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701629 |
| 7 6 | 1 1 | 24 | | 0.701629 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018460 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2651 %
Double Excitation Contribution (+/-): 0.2035 % / 0.5314 %
||T1||/||T2|| : 11.6223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.702686 |
| 7 6 | 1 1 | 24 | | -0.702686 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021979 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.017185 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.017185 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5367 %
Double Excitation Contribution (+/-): 0.4062 % / 1.0571 %
||T1||/||T2|| : 8.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699201 |
| 3 2 | 1 1 | 7 | | 0.699201 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.025761 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.025761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024193
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5771615738 15.7053653361
2 0.6122265920 16.6595330197
3 1.2250054858 33.3340949343
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.042924938680500
@@ 5 2 -197.007859920443479
@@ 5 3 -196.395081026654935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6706 %
Double Excitation Contribution : 2.3294 %
||T1||/||T2|| : 6.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.698105 |
| 3 7 | 1 1 | 63 | | -0.698105 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035376 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.034823 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.049353 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.034823 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.035376 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4288 %
Double Excitation Contribution : 2.5712 %
||T1||/||T2|| : 6.1557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696773 |
| 3 7 | 1 1 | 63 | | 0.696773 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039181 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.035500 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.050408 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.035500 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039181 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2940 %
Double Excitation Contribution : 3.7060 %
||T1||/||T2|| : 5.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.962817 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.046940 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.049704 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.069871 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.069871 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.044385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196259
Printed all double excitations greater than 0.038502
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5338018335 14.5254867833
2 0.5613329032 15.2746452984
3 1.1850720179 32.2474499955
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.086284678991149
@@ 5 2 -197.058753609296161
@@ 5 3 -196.435014494589126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.2307 % / 0.4463 %
||T1||/||T2|| : 12.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700607 |
| 3 7 | 1 1 | 63 | | 0.700607 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017135 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020350 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017135 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2499 %
Double Excitation Contribution (+/-): 0.2250 % / 0.5251 %
||T1||/||T2|| : 11.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.703208 |
| 3 7 | 1 1 | 63 | | 0.703208 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019132 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020856 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019132 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8851 %
Double Excitation Contribution (+/-): 0.3933 % / 0.7215 %
||T1||/||T2|| : 9.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.204700 |
| 1 5 | 2 1 | 44 | | 0.215194 |
| 5 1 | 1 2 | 15 | | 0.942453 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029105 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.033025 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029105 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.033025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021118
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5534030204 15.0588622121
2 0.6775418575 18.4368518038
3 1.4199306437 38.6382782983
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.066683492050487
@@ 6 2 -196.942544654948307
@@ 6 3 -196.200155868746634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6189 %
Double Excitation Contribution : 2.3811 %
||T1||/||T2|| : 6.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.972221 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.033364 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.061662 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.050311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution : 2.8129 %
||T1||/||T2|| : 5.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.969609 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.074888 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.062577 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.033589 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.034275 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.034023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5697 %
Double Excitation Contribution : 4.4303 %
||T1||/||T2|| : 4.6446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.795290 |
| 5 2 | 1 1 | 15 | | 0.514905 |
| 6 1 | 1 2 | 8 | | -0.200100 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.065858 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.049400 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.042294 |
| 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | 0.043983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195520
Printed all double excitations greater than 0.042096
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5324420157 14.4884842583
2 0.6677398260 18.1701249582
3 1.4011103731 38.1261526819
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.087644496802653
@@ 6 2 -196.952346686463954
@@ 6 3 -196.218976139425791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2240 %
Double Excitation Contribution (+/-): 0.2478 % / 0.5282 %
||T1||/||T2|| : 11.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.988541 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.028182 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.021715 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.025239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0939 %
Double Excitation Contribution (+/-): 0.2770 % / 0.6291 %
||T1||/||T2|| : 10.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.988344 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.034312 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.027609 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.031558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8125 %
Double Excitation Contribution (+/-): 0.3132 % / 0.8743 %
||T1||/||T2|| : 9.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.815159 |
| 5 2 | 1 1 | 15 | | 0.487722 |
| 6 1 | 1 2 | 8 | | -0.272602 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.021800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021794
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5534030204 15.0588622121
2 0.6775418575 18.4368518038
3 1.4199306437 38.6382782983
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.066683492050458
@@ 7 2 -196.942544654948279
@@ 7 3 -196.200155868746634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6189 %
Double Excitation Contribution : 2.3811 %
||T1||/||T2|| : 6.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.972221 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.033364 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.050311 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.061662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1871 %
Double Excitation Contribution : 2.8129 %
||T1||/||T2|| : 5.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.969609 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.033589 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.034275 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.034023 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.062577 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.074888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5697 %
Double Excitation Contribution : 4.4303 %
||T1||/||T2|| : 4.6446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.795290 |
| 5 3 | 1 1 | 18 | | 0.514905 |
| 7 1 | 1 2 | 8 | | -0.200100 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.065858 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.042294 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.049400 |
| 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | 0.043983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195520
Printed all double excitations greater than 0.042096
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5324420157 14.4884842583
2 0.6677398260 18.1701249582
3 1.4011103731 38.1261526820
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.087644496802653
@@ 7 2 -196.952346686463926
@@ 7 3 -196.218976139425763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2240 %
Double Excitation Contribution (+/-): 0.2478 % / 0.5282 %
||T1||/||T2|| : 11.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.988541 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.021715 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.025239 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.028182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0939 %
Double Excitation Contribution (+/-): 0.2770 % / 0.6291 %
||T1||/||T2|| : 10.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.988344 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.027609 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.031558 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.034312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8125 %
Double Excitation Contribution (+/-): 0.3132 % / 0.8743 %
||T1||/||T2|| : 9.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.815159 |
| 5 3 | 1 1 | 18 | | 0.487722 |
| 7 1 | 1 2 | 8 | | -0.272602 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | -0.021800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021794
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5771620421 15.7053780792
2 0.5814505550 15.8220744517
3 1.7895373576 48.6957885964
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.042924470378438
@@ 8 2 -197.038635957469495
@@ 8 3 -195.830549154861956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6704 %
Double Excitation Contribution : 2.3296 %
||T1||/||T2|| : 6.4751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698107 |
| 3 6 | 1 1 | 24 | | 0.698102 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.044265 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040474 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.040475 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.044265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7308 %
Double Excitation Contribution : 2.2692 %
||T1||/||T2|| : 6.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.698204 |
| 3 6 | 1 1 | 24 | | 0.698249 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.044249 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038438 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038434 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197718
Printed all double excitations greater than 0.030128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4691 %
Double Excitation Contribution : 4.5309 %
||T1||/||T2|| : 4.5903
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 | 14 | | 0.689999 |
| 7 2 | 1 1 | 7 | | 0.690063 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.044771 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.044760 |
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | 0.052977 |
| 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | 0.047130 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | 0.052973 |
| 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | 0.047134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042572
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5613316924 15.2746123502
2 0.5835346798 15.8787863725
3 1.7741941706 48.2782792396
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.058754820122687
@@ 8 2 -197.036551832663690
@@ 8 3 -195.845892341875413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2498 %
Double Excitation Contribution (+/-): 0.2250 % / 0.5252 %
||T1||/||T2|| : 11.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.703208 |
| 3 6 | 1 1 | 24 | | 0.703208 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020949 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019049 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.019049 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1982 %
Double Excitation Contribution (+/-): 0.2389 % / 0.5629 %
||T1||/||T2|| : 11.1232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.703469 |
| 3 6 | 1 1 | 24 | | 0.703469 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021308 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020400 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020400 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5664 %
Double Excitation Contribution (+/-): 0.3945 % / 1.0392 %
||T1||/||T2|| : 8.2918
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 | 14 | | 0.700542 |
| 7 2 | 1 1 | 7 | | 0.700542 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 1 2 | 2 4 | (-) 209 | 0.004910 |
| 5 4 1 1 | 9 1 1 2 | 9 4 | (-) 216 | 0.004910 |
| 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.009203 |
| 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.009203 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.009466 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.008790 |
| 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.010360 |
| 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.008522 |
| 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005014 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.009466 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.008790 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006646 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006646 |
| 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.010360 |
| 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.008522 |
| 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005014 |
| 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | -0.007538 |
| 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | 0.014613 |
| 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | 0.011205 |
| 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | 0.014613 |
| 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | 0.011205 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014306 |
| 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005609 |
| 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | 0.012905 |
| 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | 0.015773 |
| 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | 0.012905 |
| 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | 0.015773 |
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.022279 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.017250 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.017521 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.005418 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005242 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006141 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.015009 |
| 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004881 |
| 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005295 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012784 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.015009 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011734 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012784 |
| 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.017521 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.022279 |
| 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005295 |
| 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.005922 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005242 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006141 |
| 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.005922 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.005257 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.005418 |
| 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005821 |
| 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | 0.005239 |
| 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005873 |
| 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.007455 |
| 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | -0.005239 |
| 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005821 |
| 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005873 |
| 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.007455 |
| 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009954 |
| 8 1 1 1 | 3 13 2 1 | 6 13 | (-) 8835 | -0.004870 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9311 | -0.004870 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.005608 |
| 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.005608 |
| 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | 0.007157 |
| 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | -0.007875 |
| 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.007768 |
| 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010273 |
| 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | 0.007157 |
| 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | -0.007875 |
| 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.007768 |
| 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010273 |
| 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | -0.023223 |
| 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.006493 |
| 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | -0.020278 |
| 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.008061 |
| 6 1 3 1 | 2 13 1 2 | 15 26 | (-) 9325 | 0.005289 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014306 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012412 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | 0.007538 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | -0.023223 |
| 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.006493 |
| 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014004 |
| 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | -0.020278 |
| 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.008061 |
| 3 1 6 1 | 4 13 1 1 | 27 13 | (-) 8856 | 0.005289 |
| 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005609 |
| 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014004 |
| 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012412 |
| 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009954 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.005257 |
| 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004881 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011734 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.017250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.004789
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -197.6200865124876600
Iter. 1: Coupled cluster CCSD energy : -197.6191976080649795
Iter. 2: Coupled cluster CCSD energy : -197.6231598261749411
Iter. 3: Coupled cluster CCSD energy : -197.6234344392086371
Iter. 4: Coupled cluster CCSD energy : -197.6234183703176654
Iter. 5: Coupled cluster CCSD energy : -197.6234274858263689
Iter. 6: Coupled cluster CCSD energy : -197.6234271782004441
Iter. 7: Coupled cluster CCSD energy : -197.6234270719988331
Iter. 8: Coupled cluster CCSD energy : -197.6234270310870613
Iter. 9: Coupled cluster CCSD energy : -197.6234270250420479
CCSD energy converged to within 0.10D-07 is -197.623427025042
Final 2-norm of the CC vector function: 1.76418405D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1454192456
Total RSTAR energy: -197.6200865125
Total CCSD energy: -197.6234270250
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8875758537 24.1521675704
2 1.0161353253 27.6504487449
3 1.3200596893 35.9206513865
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.735851171344706
@@ 1 2 -196.607291699782678
@@ 1 3 -196.303367335711215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8997 %
Double Excitation Contribution : 2.1003 %
||T1||/||T2|| : 6.8273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.697988 |
| 7 7 | 1 1 | 62 | | -0.697988 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.048719 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.048719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4273 %
Double Excitation Contribution : 2.5727 %
||T1||/||T2|| : 6.1538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.669604 |
| 7 7 | 1 1 | 62 | | 0.669604 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046984 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.066177 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.046984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.197411
Printed all double excitations greater than 0.032079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2713 %
Double Excitation Contribution : 5.7287 %
||T1||/||T2|| : 4.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.899639 |
| 1 1 | 2 2 | 15 | | 0.316097 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.050816 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.050816 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.097064 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.097064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194187
Printed all double excitations greater than 0.047869
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8245288610 22.4365716290
2 0.8595661006 23.3899834186
3 1.2283173348 33.4242149281
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.798898164035705
@@ 1 2 -196.763860924392873
@@ 1 3 -196.395109690273415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4483 %
Double Excitation Contribution (+/-): 0.2730 % / 0.2786 %
||T1||/||T2|| : 13.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.692345 |
| 7 7 | 1 1 | 62 | | 0.692345 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3173 %
Double Excitation Contribution (+/-): 0.1617 % / 0.5209 %
||T1||/||T2|| : 12.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.701218 |
| 7 7 | 1 1 | 62 | | 0.701218 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0276 %
Double Excitation Contribution (+/-): 0.2579 % / 0.7145 %
||T1||/||T2|| : 10.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.859611 |
| 5 5 | 1 1 | 41 | | -0.417708 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024096 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019722
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5279480518 14.3661972815
2 1.2832203045 34.9182007318
3 1.3034805194 35.4695092232
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.095478973201125
@@ 2 2 -196.340206720541431
@@ 2 3 -196.319946505656418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9567 %
Double Excitation Contribution : 3.0433 %
||T1||/||T2|| : 5.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.981922 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.035328 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.049848 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.082740 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.064167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3280 %
Double Excitation Contribution : 3.6720 %
||T1||/||T2|| : 5.1218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.202081 |
| 5 6 | 2 1 | 39 | | 0.933180 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.071560 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.045892 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.076297 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.040270 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.042348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7314 %
Double Excitation Contribution : 4.2686 %
||T1||/||T2|| : 4.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.949899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.056346 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.057337 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.049966 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.076020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041321
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5083755685 13.8336029180
2 1.2326836435 33.5430282330
3 1.2944909269 35.2248899684
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.115051456520803
@@ 2 2 -196.390743381528921
@@ 2 3 -196.328936098133624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0769 %
Double Excitation Contribution (+/-): 0.2485 % / 0.6747 %
||T1||/||T2|| : 10.3599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.989903 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.038111 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.026649 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.032701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1187 %
Double Excitation Contribution (+/-): 0.2124 % / 0.6690 %
||T1||/||T2|| : 10.6050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.245719 |
| 2 1 | 1 2 | 8 | | -0.415748 |
| 5 6 | 2 1 | 39 | | 0.843324 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.022894 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.021275 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.028651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6901 %
Double Excitation Contribution (+/-): 0.2302 % / 1.0797 %
||T1||/||T2|| : 8.6800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.882960 |
| 5 6 | 2 1 | 39 | | 0.422937 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.028806 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.023978 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039601 |
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.034652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5279480518 14.3661972815
2 1.2832203045 34.9182007318
3 1.3034805194 35.4695092232
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.095478973201125
@@ 3 2 -196.340206720541431
@@ 3 3 -196.319946505656418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9567 %
Double Excitation Contribution : 3.0433 %
||T1||/||T2|| : 5.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.981922 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.049848 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.064167 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.082740 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.035328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3280 %
Double Excitation Contribution : 3.6720 %
||T1||/||T2|| : 5.1218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.202081 |
| 5 7 | 2 1 | 42 | | 0.933180 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.045892 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.071560 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.040270 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.076297 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.042348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7314 %
Double Excitation Contribution : 4.2686 %
||T1||/||T2|| : 4.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.949899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.056346 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.049966 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.057337 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.076020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041321
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5083755685 13.8336029180
2 1.2326836435 33.5430282330
3 1.2944909269 35.2248899684
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.115051456520803
@@ 3 2 -196.390743381528893
@@ 3 3 -196.328936098133624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0769 %
Double Excitation Contribution (+/-): 0.2485 % / 0.6747 %
||T1||/||T2|| : 10.3599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.989903 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.032701 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.038111 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.026649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1187 %
Double Excitation Contribution (+/-): 0.2124 % / 0.6690 %
||T1||/||T2|| : 10.6050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.245719 |
| 3 1 | 1 2 | 8 | | -0.415748 |
| 5 7 | 2 1 | 42 | | 0.843324 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.021275 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.022894 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.028651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6901 %
Double Excitation Contribution (+/-): 0.2302 % / 1.0797 %
||T1||/||T2|| : 8.6800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.882960 |
| 5 7 | 2 1 | 42 | | 0.422937 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.023978 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.028806 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039601 |
| 4 2 5 5 | 3 4 1 1 | 23 35 | (-) 10677 | -0.034652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022890
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8827719568 24.0214468869
2 0.8875755764 24.1521600244
3 1.3654137885 37.1547992055
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.740655068219183
@@ 4 2 -196.735851448658451
@@ 4 3 -196.258013236501938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5955 %
Double Excitation Contribution : 2.4045 %
||T1||/||T2|| : 6.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.696357 |
| 7 6 | 1 1 | 24 | | 0.696357 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043117 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043117 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043117 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3133 %
Double Excitation Contribution : 2.6867 %
||T1||/||T2|| : 6.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.695894 |
| 7 6 | 1 1 | 24 | | 0.695894 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.052405 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044750 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044750 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.052405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2043 %
Double Excitation Contribution : 97.7957 %
||T1||/||T2|| : 0.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.104487 |
| 3 2 | 1 1 | 7 | | -0.104487 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.788404 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.384602 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.384602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.029694
Printed all double excitations greater than 0.197783
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8595679521 23.3900337991
2 0.8830553013 24.0291570810
3 1.4287518313 38.8783150217
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.763859072942807
@@ 4 2 -196.740371723788684
@@ 4 3 -196.194675193761213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3174 %
Double Excitation Contribution (+/-): 0.1617 % / 0.5209 %
||T1||/||T2|| : 12.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701217 |
| 7 6 | 1 1 | 24 | | 0.701217 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020553 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2208 %
Double Excitation Contribution (+/-): 0.1666 % / 0.6126 %
||T1||/||T2|| : 11.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.702215 |
| 7 6 | 1 1 | 24 | | -0.702215 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025206 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9530 %
Double Excitation Contribution (+/-): 0.1030 % / 69.9439 %
||T1||/||T2|| : 0.6539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.385403 |
| 3 2 | 1 1 | 7 | | 0.385403 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.460003 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.348935 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.348935 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.460003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.109459
Printed all double excitations greater than 0.167388
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5778776516 15.7248508046
2 0.6141309188 16.7113523857
3 1.2326818241 33.5429787255
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.045549373421153
@@ 5 2 -197.009296106279436
@@ 5 3 -196.390745200896475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3993 %
Double Excitation Contribution : 2.6007 %
||T1||/||T2|| : 6.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.697055 |
| 3 7 | 1 1 | 63 | | -0.697055 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.032851 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.037823 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.057652 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.037823 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.032851 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.057652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2104 %
Double Excitation Contribution : 2.7896 %
||T1||/||T2|| : 5.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.695920 |
| 3 7 | 1 1 | 63 | | 0.695920 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038736 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.037359 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.056719 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.037359 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038736 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.056719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7975 %
Double Excitation Contribution : 4.2025 %
||T1||/||T2|| : 4.7744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.956231 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.045133 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.047971 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.062670 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.062670 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.045320 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052032 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5341167215 14.5340553228
2 0.5624294156 15.3044829194
3 1.1894597715 32.3668468435
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.089310303501236
@@ 5 2 -197.060997609421833
@@ 5 3 -196.433967253583120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3309 %
Double Excitation Contribution (+/-): 0.2004 % / 0.4687 %
||T1||/||T2|| : 12.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700460 |
| 3 7 | 1 1 | 63 | | 0.700460 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016558 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021873 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016558 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2551 %
Double Excitation Contribution (+/-): 0.1779 % / 0.5670 %
||T1||/||T2|| : 11.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.703130 |
| 3 7 | 1 1 | 63 | | 0.703130 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020678 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022082 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020678 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9156 %
Double Excitation Contribution (+/-): 0.3065 % / 0.7779 %
||T1||/||T2|| : 9.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.219359 |
| 1 5 | 2 1 | 44 | | 0.228960 |
| 5 1 | 1 2 | 15 | | 0.935311 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.024993 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.030729 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.024993 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.030729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020827
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5547230707 15.0947826067
2 0.6798872907 18.5006742879
3 1.3923452910 37.8876426660
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.068703954351633
@@ 6 2 -196.943539734297218
@@ 6 3 -196.231081734052935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution : 2.6239 %
||T1||/||T2|| : 6.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.970309 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.033818 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.034283 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.068759 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.049493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9808 %
Double Excitation Contribution : 3.0192 %
||T1||/||T2|| : 5.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.967590 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.079926 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.059638 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.035424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4821 %
Double Excitation Contribution : 50.5179 %
||T1||/||T2|| : 0.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.518043 |
| 5 2 | 1 1 | 15 | | 0.446374 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.162561 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.559507 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.310110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.140687
Printed all double excitations greater than 0.142152
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5338984873 14.5281168658
2 0.6700060816 18.2317929106
3 1.3855447060 37.7025893361
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.089528537789022
@@ 6 2 -196.953420943397845
@@ 6 3 -196.237882319001443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2265 %
Double Excitation Contribution (+/-): 0.2056 % / 0.5679 %
||T1||/||T2|| : 11.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.988225 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.031078 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.019282 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.025720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1211 %
Double Excitation Contribution (+/-): 0.2178 % / 0.6611 %
||T1||/||T2|| : 10.6198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.987917 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.035549 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.023581 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.030958 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.018876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.1573 %
Double Excitation Contribution (+/-): 3.6814 % / 32.1613 %
||T1||/||T2|| : 1.3379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.718875 |
| 5 2 | 1 1 | 15 | | -0.285490 |
| 6 1 | 1 2 | 8 | | -0.191513 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.396197 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.181486 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.364231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.160197
Printed all double excitations greater than 0.119738
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5547230707 15.0947826067
2 0.6798872907 18.5006742879
3 1.3923452910 37.8876426660
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.068703954351605
@@ 7 2 -196.943539734297218
@@ 7 3 -196.231081734052935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution : 2.6239 %
||T1||/||T2|| : 6.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.970309 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.034283 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.049493 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.033818 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.068759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9808 %
Double Excitation Contribution : 3.0192 %
||T1||/||T2|| : 5.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.967590 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.035424 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.059638 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.079926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4821 %
Double Excitation Contribution : 50.5179 %
||T1||/||T2|| : 0.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.518043 |
| 5 3 | 1 1 | 18 | | 0.446374 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.559507 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.162561 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.310110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.140687
Printed all double excitations greater than 0.142152
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5338984873 14.5281168658
2 0.6700060816 18.2317929106
3 1.3855447060 37.7025893361
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.089528537789022
@@ 7 2 -196.953420943397845
@@ 7 3 -196.237882319001443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2265 %
Double Excitation Contribution (+/-): 0.2056 % / 0.5679 %
||T1||/||T2|| : 11.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.988225 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.019282 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.025720 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1211 %
Double Excitation Contribution (+/-): 0.2178 % / 0.6611 %
||T1||/||T2|| : 10.6198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.987917 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.023581 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.018876 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.030958 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.035549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.1573 %
Double Excitation Contribution (+/-): 3.6814 % / 32.1613 %
||T1||/||T2|| : 1.3379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.718875 |
| 5 3 | 1 1 | 18 | | -0.285490 |
| 7 1 | 1 2 | 8 | | -0.191513 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.396197 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.181486 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.364231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.160197
Printed all double excitations greater than 0.119738
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5778780589 15.7248618872
2 0.5822950532 15.8450544152
3 1.4152223883 38.5101601506
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.045548966142064
@@ 8 2 -197.041131971878485
@@ 8 3 -196.208204636741215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3994 %
Double Excitation Contribution : 2.6006 %
||T1||/||T2|| : 6.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.697055 |
| 3 6 | 1 1 | 24 | | 0.697055 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049284 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041219 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.041219 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.049284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5127 %
Double Excitation Contribution : 2.4873 %
||T1||/||T2|| : 6.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.697362 |
| 3 6 | 1 1 | 24 | | 0.697362 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049051 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038790 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038790 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0136 %
Double Excitation Contribution : 99.9864 %
||T1||/||T2|| : 0.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.006954 |
| 2 7 | 3 1 | 33 | | -0.003377 |
| 3 6 | 2 1 | 25 | | 0.006955 |
| 3 6 | 3 1 | 26 | | -0.003378 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.659112 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.658986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.002331
Printed all double excitations greater than 0.199986
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5624311217 15.3045293443
2 0.5845906478 15.9075207229
3 1.4018159896 38.1453534855
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.060995903338750
@@ 8 2 -197.038836377239193
@@ 8 3 -196.221611035413247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2551 %
Double Excitation Contribution (+/-): 0.1779 % / 0.5670 %
||T1||/||T2|| : 11.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.703130 |
| 3 6 | 1 1 | 24 | | 0.703130 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.022929 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019835 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.019835 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2002 %
Double Excitation Contribution (+/-): 0.1910 % / 0.6088 %
||T1||/||T2|| : 11.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.703389 |
| 3 6 | 1 1 | 24 | | 0.703389 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.022970 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020844 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020844 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0083 %
Double Excitation Contribution (+/-): 0.0936 % / 99.8981 %
||T1||/||T2|| : 0.0091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.003219 |
| 2 7 | 2 1 | 32 | | 0.003073 |
| 2 7 | 3 1 | 33 | | -0.001863 |
| 3 6 | 1 1 | 24 | | 0.003219 |
| 3 6 | 2 1 | 25 | | 0.003073 |
| 3 6 | 3 1 | 26 | | -0.001863 |
| 6 3 | 1 1 | 14 | | -0.004222 |
| 7 2 | 1 1 | 7 | | -0.004222 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.686255 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.686255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.001823
Printed all double excitations greater than 0.199992
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -197.6234270250420479
Iter. 1: Coupled cluster CC3 energy : -197.6327396849648323
Iter. 2: Coupled cluster CC3 energy : -197.6325578984260574
Iter. 3: Coupled cluster CC3 energy : -197.6326471829163154
Iter. 4: Coupled cluster CC3 energy : -197.6326668220185638
Iter. 5: Coupled cluster CC3 energy : -197.6326637752512454
Iter. 6: Coupled cluster CC3 energy : -197.6326638044381525
Iter. 7: Coupled cluster CC3 energy : -197.6326638554021713
Iter. 8: Coupled cluster CC3 energy : -197.6326638456652063
CC3 energy converged to within 0.10D-07 is -197.632663845665
Final 2-norm of the CC vector function: 2.24787005D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1454192456
Total RSTAR energy: -197.6234270250
Total CC3 energy: -197.6326638457
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.320060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8892561887 24.1978918110
2 1.0165832996 27.6626387478
3 1.1815198773 32.1507913324
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.743407656994009
@@ 1 2 -196.616080546030418
@@ 1 3 -196.451143968385423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5149 %
Double Excitation Contribution : 2.4851 %
||T1||/||T2|| : 6.2642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.696595 |
| 7 7 | 1 1 | 62 | | -0.696595 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055377 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7647 %
Double Excitation Contribution : 3.2353 %
||T1||/||T2|| : 5.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.667973 |
| 7 7 | 1 1 | 62 | | 0.667973 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055361 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.080658 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.055361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5621 %
Double Excitation Contribution : 98.4379 %
||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 | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.094048 |
| 2 2 | 1 1 | 27 | | -0.054532 |
| 3 3 | 1 1 | 34 | | -0.054532 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.364285 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.364285 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.463777 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.463777 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.447841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.024997
Printed all double excitations greater than 0.198432
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= 1.181520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889128 24.194414
2 1.016325 27.655600
3 1.188416 32.338453
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= 1.188416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889138 24.194684
2 1.016335 27.655895
3 1.188087 32.329498
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= 1.188087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889138 24.194671
2 1.016335 27.655871
3 1.188102 32.329906
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.444561622762308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5294 %
Double Excitation Contribution : 2.4706 %
||T1||/||T2|| : 6.2830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.696646 |
| 7 7 | 1 1 | 62 | | -0.696646 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055105 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197514
Printed all double excitations greater than 0.031436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7912 %
Double Excitation Contribution : 3.2088 %
||T1||/||T2|| : 5.4922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.668116 |
| 7 7 | 1 1 | 62 | | 0.668116 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055025 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.080013 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.055025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6822 %
Double Excitation Contribution : 98.3178 %
||T1||/||T2|| : 0.1308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.098155 |
| 2 2 | 1 1 | 27 | | -0.056156 |
| 3 3 | 1 1 | 34 | | -0.056156 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.364689 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.364689 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.463999 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.463999 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.443802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.025940
Printed all double excitations greater than 0.198311
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= 1.016335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888992 24.190704
2 1.016054 27.648242
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= 1.016054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888992 24.190694
2 1.016054 27.648225
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.616610249120498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5453 %
Double Excitation Contribution : 2.4547 %
||T1||/||T2|| : 6.3038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.696703 |
| 7 7 | 1 1 | 62 | | -0.696703 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054811 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8222 %
Double Excitation Contribution : 3.1778 %
||T1||/||T2|| : 5.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.668280 |
| 7 7 | 1 1 | 62 | | 0.668280 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054635 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079271 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035653
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888898 24.188135
Converged root to diff. 0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.743766228266452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5566 %
Double Excitation Contribution : 2.4434 %
||T1||/||T2|| : 6.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.696743 |
| 7 7 | 1 1 | 62 | | -0.696743 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054606 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031263
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.228317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8278815934 22.5278041179
2 0.8620000250 23.4562138684
3 1.2248618207 33.3301856085
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.804782252281569
@@ 1 2 -196.770663820698331
@@ 1 3 -196.407802024917913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3467 %
Double Excitation Contribution (+/-): 0.3394 % / 0.3139 %
||T1||/||T2|| : 12.3316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.692150 |
| 7 7 | 1 1 | 62 | | 0.692150 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1833 %
Double Excitation Contribution (+/-): 0.1891 % / 0.6276 %
||T1||/||T2|| : 11.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.700740 |
| 7 7 | 1 1 | 62 | | 0.700740 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3507 %
Double Excitation Contribution (+/-): 33.9495 % / 0.6998 %
||T1||/||T2|| : 1.3733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.685468 |
| 5 5 | 1 1 | 41 | | -0.321363 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.575533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.161680
Printed all double excitations greater than 0.117727
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= 1.224862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827875 22.527612
2 0.861993 23.456023
3 1.224996 33.333840
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= 1.224996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827875 22.527620
2 0.861993 23.456030
3 1.224994 33.333776
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.407670092475286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3467 %
Double Excitation Contribution (+/-): 0.3394 % / 0.3139 %
||T1||/||T2|| : 12.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.692150 |
| 7 7 | 1 1 | 62 | | 0.692150 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1833 %
Double Excitation Contribution (+/-): 0.1891 % / 0.6276 %
||T1||/||T2|| : 11.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.700740 |
| 7 7 | 1 1 | 62 | | 0.700740 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5409 %
Double Excitation Contribution (+/-): 32.7520 % / 0.7072 %
||T1||/||T2|| : 1.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.692289 |
| 5 5 | 1 1 | 41 | | -0.324673 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.565170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.163145
Printed all double excitations greater than 0.115688
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.861993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827423 22.515315
2 0.861618 23.445828
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.861618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827422 22.515298
2 0.861618 23.445811
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.771046123193969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3562 %
Double Excitation Contribution (+/-): 0.3324 % / 0.3114 %
||T1||/||T2|| : 12.4226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.692168 |
| 7 7 | 1 1 | 62 | | 0.692168 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1957 %
Double Excitation Contribution (+/-): 0.1868 % / 0.6175 %
||T1||/||T2|| : 11.1057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.700779 |
| 7 7 | 1 1 | 62 | | 0.700779 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017936
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827386 22.514328
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.805277474887220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3569 %
Double Excitation Contribution (+/-): 0.3320 % / 0.3111 %
||T1||/||T2|| : 12.4297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.692170 |
| 7 7 | 1 1 | 62 | | 0.692170 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016039
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.303481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5320887233 14.4788706830
2 1.1704000107 31.8482043713
3 1.2723881701 34.6234433598
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.100575122383503
@@ 2 2 -196.462263834935072
@@ 2 3 -196.360275675600292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9471 %
Double Excitation Contribution : 4.0529 %
||T1||/||T2|| : 4.8656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.976682 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040558 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057538 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.101292 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040786 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3849 %
Double Excitation Contribution : 99.6151 %
||T1||/||T2|| : 0.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.056919 |
| 1 2 | 2 1 | 16 | | 0.013102 |
| 5 6 | 2 1 | 39 | | -0.016823 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.203712 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.530742 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.792468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.012408
Printed all double excitations greater than 0.199615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4401 %
Double Excitation Contribution : 33.5599 %
||T1||/||T2|| : 1.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.195835 |
| 5 6 | 2 1 | 39 | | 0.776129 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.419081 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.268383 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.195308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.163022
Printed all double excitations greater than 0.115862
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= 1.272388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531995 14.476308
2 1.172370 31.901800
3 1.272895 34.637243
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= 1.272895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531996 14.476358
2 1.172339 31.900956
3 1.272888 34.637037
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.359776135832504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9591 %
Double Excitation Contribution : 4.0409 %
||T1||/||T2|| : 4.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.976745 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040501 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057457 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.101072 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040718 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3897 %
Double Excitation Contribution : 99.6103 %
||T1||/||T2|| : 0.0626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.057121 |
| 1 2 | 2 1 | 16 | | 0.013222 |
| 5 6 | 2 1 | 39 | | -0.017335 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.204825 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.529732 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.792732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.012486
Printed all double excitations greater than 0.199610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9884 %
Double Excitation Contribution : 32.0116 %
||T1||/||T2|| : 1.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.195061 |
| 5 6 | 2 1 | 39 | | 0.786042 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.409075 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.262056 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.189743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.164910
Printed all double excitations greater than 0.113158
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.172339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531711 14.468589
2 1.178440 32.066994
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.178440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531727 14.469021
2 1.178082 32.057232
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.178082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531726 14.468988
2 1.178102 32.057790
Converged root to diff. -0.000020 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.454561714249252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9942 %
Double Excitation Contribution : 4.0058 %
||T1||/||T2|| : 4.8953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.976926 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040344 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057227 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.100418 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040535 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4034 %
Double Excitation Contribution : 99.5966 %
||T1||/||T2|| : 0.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.057578 |
| 1 2 | 2 1 | 16 | | 0.013517 |
| 5 6 | 2 1 | 39 | | -0.018965 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.208156 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.526649 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.793514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.012703
Printed all double excitations greater than 0.199596
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530363 14.431916
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530360 14.431835
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.102303658705097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1779 %
Double Excitation Contribution : 3.8221 %
||T1||/||T2|| : 5.0163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.977879 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039463 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055958 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.097003 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.039507 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.077619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039101
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.294491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5132367670 13.9658828571
2 1.1391511382 30.9978792935
3 1.1782692133 32.0623362656
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.119427078679877
@@ 2 2 -196.493512707511343
@@ 2 3 -196.454394632375795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7516 %
Double Excitation Contribution (+/-): 0.3405 % / 0.9078 %
||T1||/||T2|| : 8.8940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.988141 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.047231 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034933 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1360 %
Double Excitation Contribution (+/-): 70.4826 % / 29.3814 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.029049 |
| 2 1 | 1 2 | 8 | | 0.020891 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.387893 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.826211 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.213975 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.273969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.007376
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7083 %
Double Excitation Contribution (+/-): 26.2065 % / 63.0851 %
||T1||/||T2|| : 0.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.262995 |
| 5 6 | 2 1 | 39 | | -0.176767 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.575627 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.502411 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.267775 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.433677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.065447
Printed all double excitations greater than 0.188989
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= 1.178269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512875 13.956047
2 1.145656 31.174879
3 1.184562 32.233581
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= 1.184562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512897 13.956649
2 1.145316 31.165636
3 1.184234 32.224638
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= 1.184234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512896 13.956603
2 1.145334 31.166119
3 1.184249 32.225059
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.448414682492000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.3366 % / 0.8982 %
||T1||/||T2|| : 8.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.988215 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.046849 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034556 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1567 %
Double Excitation Contribution (+/-): 69.4608 % / 30.3826 %
||T1||/||T2|| : 0.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.031995 |
| 2 1 | 1 2 | 8 | | 0.021613 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.395021 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.820044 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.216713 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.278861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.007917
Printed all double excitations greater than 0.199843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2265 %
Double Excitation Contribution (+/-): 26.6980 % / 61.0755 %
||T1||/||T2|| : 0.3732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.272046 |
| 5 6 | 2 1 | 39 | | -0.199412 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.567804 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.506991 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.263326 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.425217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.069933
Printed all double excitations greater than 0.187375
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.145334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512783 13.953527
2 1.147411 31.222649
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.147411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512793 13.953813
2 1.147302 31.219669
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.147302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512793 13.953798
2 1.147308 31.219826
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.485356306931806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7698 %
Double Excitation Contribution (+/-): 0.3353 % / 0.8950 %
||T1||/||T2|| : 8.9603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.988239 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.046724 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034433 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1638 %
Double Excitation Contribution (+/-): 69.1141 % / 30.7221 %
||T1||/||T2|| : 0.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.032985 |
| 2 1 | 1 2 | 8 | | 0.021788 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.397478 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.817950 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.217603 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.280481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.008095
Printed all double excitations greater than 0.199836
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511374 13.915181
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511369 13.915051
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.121295120032869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8277 %
Double Excitation Contribution (+/-): 0.3186 % / 0.8537 %
||T1||/||T2|| : 9.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.988553 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.045086 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032845 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.039395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021655
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.303481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5320887233 14.4788706830
2 1.1704000107 31.8482043713
3 1.2723881701 34.6234433598
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.100575122383503
@@ 3 2 -196.462263834935072
@@ 3 3 -196.360275675600292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9471 %
Double Excitation Contribution : 4.0529 %
||T1||/||T2|| : 4.8656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.976682 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057538 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081923 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.101292 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040786 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3849 %
Double Excitation Contribution : 99.6151 %
||T1||/||T2|| : 0.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.056919 |
| 1 3 | 2 1 | 19 | | 0.013102 |
| 5 7 | 2 1 | 42 | | -0.016823 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.530742 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.203712 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.792468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.012408
Printed all double excitations greater than 0.199615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4401 %
Double Excitation Contribution : 33.5599 %
||T1||/||T2|| : 1.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.195835 |
| 5 7 | 2 1 | 42 | | 0.776129 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.268383 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.419081 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.195308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.163022
Printed all double excitations greater than 0.115862
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= 1.272388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531995 14.476308
2 1.172370 31.901800
3 1.272895 34.637243
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= 1.272895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531996 14.476358
2 1.172339 31.900956
3 1.272888 34.637037
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.359776135832476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9591 %
Double Excitation Contribution : 4.0409 %
||T1||/||T2|| : 4.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.976745 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057457 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081698 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.101072 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040718 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3897 %
Double Excitation Contribution : 99.6103 %
||T1||/||T2|| : 0.0626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.057121 |
| 1 3 | 2 1 | 19 | | 0.013222 |
| 5 7 | 2 1 | 42 | | -0.017335 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.529732 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.204825 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.792732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.012486
Printed all double excitations greater than 0.199610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9884 %
Double Excitation Contribution : 32.0116 %
||T1||/||T2|| : 1.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.195061 |
| 5 7 | 2 1 | 42 | | 0.786042 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.262056 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.409075 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.189743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.164910
Printed all double excitations greater than 0.113158
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.172339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531711 14.468589
2 1.178440 32.066994
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.178440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531727 14.469021
2 1.178082 32.057232
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.178082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531726 14.468988
2 1.178102 32.057790
Converged root to diff. -0.000020 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.454561714249252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9942 %
Double Excitation Contribution : 4.0058 %
||T1||/||T2|| : 4.8953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.976926 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057227 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081036 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.100418 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040535 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4034 %
Double Excitation Contribution : 99.5966 %
||T1||/||T2|| : 0.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.057578 |
| 1 3 | 2 1 | 19 | | 0.013517 |
| 5 7 | 2 1 | 42 | | -0.018965 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.526649 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.208156 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.793514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.012703
Printed all double excitations greater than 0.199596
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530363 14.431916
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530360 14.431835
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.102303658705068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1779 %
Double Excitation Contribution : 3.8221 %
||T1||/||T2|| : 5.0163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.977879 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055958 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.077619 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.097003 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.039507 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039101
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.294491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5132367670 13.9658828571
2 1.1391511382 30.9978792935
3 1.1782692133 32.0623362656
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.119427078679877
@@ 3 2 -196.493512707511343
@@ 3 3 -196.454394632375795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7516 %
Double Excitation Contribution (+/-): 0.3405 % / 0.9078 %
||T1||/||T2|| : 8.8940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.988141 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041509 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.047231 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1360 %
Double Excitation Contribution (+/-): 70.4826 % / 29.3814 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.029049 |
| 3 1 | 1 2 | 8 | | 0.020891 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.213975 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.387893 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.826211 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.273969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.007376
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7083 %
Double Excitation Contribution (+/-): 26.2065 % / 63.0851 %
||T1||/||T2|| : 0.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.262995 |
| 5 7 | 2 1 | 42 | | -0.176767 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.267775 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.575627 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.502411 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.433677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.065447
Printed all double excitations greater than 0.188989
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= 1.178269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512875 13.956047
2 1.145656 31.174879
3 1.184562 32.233581
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= 1.184562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512897 13.956649
2 1.145316 31.165636
3 1.184234 32.224638
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= 1.184234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512896 13.956603
2 1.145334 31.166119
3 1.184249 32.225059
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.448414682492000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.3366 % / 0.8982 %
||T1||/||T2|| : 8.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.988215 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041130 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.046849 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1567 %
Double Excitation Contribution (+/-): 69.4608 % / 30.3826 %
||T1||/||T2|| : 0.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.031995 |
| 3 1 | 1 2 | 8 | | 0.021613 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.216713 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.395021 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.820044 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.278861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.007917
Printed all double excitations greater than 0.199843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2265 %
Double Excitation Contribution (+/-): 26.6980 % / 61.0755 %
||T1||/||T2|| : 0.3732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.272046 |
| 5 7 | 2 1 | 42 | | -0.199412 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.263326 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.567804 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.506991 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.425217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.069933
Printed all double excitations greater than 0.187375
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.145334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512783 13.953527
2 1.147411 31.222649
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.147411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512793 13.953813
2 1.147302 31.219669
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.147302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512793 13.953798
2 1.147308 31.219826
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.485356306931806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7698 %
Double Excitation Contribution (+/-): 0.3353 % / 0.8950 %
||T1||/||T2|| : 8.9603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.988239 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041007 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.046724 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1638 %
Double Excitation Contribution (+/-): 69.1141 % / 30.7221 %
||T1||/||T2|| : 0.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.032985 |
| 3 1 | 1 2 | 8 | | 0.021788 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.217603 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.397478 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.817950 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.280481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.008095
Printed all double excitations greater than 0.199836
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511374 13.915181
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511369 13.915051
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.121295120032840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8277 %
Double Excitation Contribution (+/-): 0.3186 % / 0.8537 %
||T1||/||T2|| : 9.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.988553 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.039395 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.045086 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021655
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.365414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8849438379 24.0805467783
2 0.8893024716 24.1991512342
3 1.1509848472 31.3198908968
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.747720007728987
@@ 4 2 -196.743361374043729
@@ 4 3 -196.481678998472233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0925 %
Double Excitation Contribution : 2.9075 %
||T1||/||T2|| : 5.7788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.694544 |
| 7 6 | 1 1 | 24 | | 0.694544 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049861 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049861 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049861 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7474 %
Double Excitation Contribution : 3.2526 %
||T1||/||T2|| : 5.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.693848 |
| 7 6 | 1 1 | 24 | | 0.693848 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059293 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.051228 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.051228 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196721
Printed all double excitations greater than 0.036070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1913 %
Double Excitation Contribution : 99.8087 %
||T1||/||T2|| : 0.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.029861 |
| 3 2 | 1 1 | 7 | | -0.029861 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.832472 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.363964 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.363964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.008748
Printed all double excitations greater than 0.199809
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= 1.150985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884704 24.074007
2 0.889101 24.193671
3 1.162693 31.638474
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= 1.162693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884718 24.074407
2 0.889110 24.193918
3 1.162093 31.622162
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= 1.162093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884717 24.074387
2 0.889109 24.193900
3 1.162124 31.623001
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.470539921012261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1222 %
Double Excitation Contribution : 2.8778 %
||T1||/||T2|| : 5.8094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.694648 |
| 7 6 | 1 1 | 24 | | 0.694648 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049439 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049439 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049439 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7805 %
Double Excitation Contribution : 3.2195 %
||T1||/||T2|| : 5.4828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.693967 |
| 7 6 | 1 1 | 24 | | 0.693967 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.058875 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050853 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050853 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.058875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2060 %
Double Excitation Contribution : 99.7940 %
||T1||/||T2|| : 0.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.031128 |
| 3 2 | 1 1 | 7 | | -0.031128 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.831127 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.365187 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.365187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.009077
Printed all double excitations greater than 0.199794
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.889109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884459 24.067347
2 0.888897 24.188112
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884459 24.067341
2 0.888897 24.188106
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.743767262171502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1538 %
Double Excitation Contribution : 2.8462 %
||T1||/||T2|| : 5.8425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.694760 |
| 7 6 | 1 1 | 24 | | 0.694760 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.048993 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.048993 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048993 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8187 %
Double Excitation Contribution : 3.1813 %
||T1||/||T2|| : 5.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.694103 |
| 7 6 | 1 1 | 24 | | 0.694103 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.058394 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050415 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050415 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.058394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035672
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.884459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884454 24.067213
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.748210010642197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1538 %
Double Excitation Contribution : 2.8462 %
||T1||/||T2|| : 5.8425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.694760 |
| 7 6 | 1 1 | 24 | | 0.694760 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.048993 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.048993 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048993 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033741
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.428752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8622591906 23.4632661235
2 0.8853547957 24.0917295087
3 1.2155724238 33.0774082602
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.770404655084491
@@ 4 2 -196.747309049935353
@@ 4 3 -196.417091421821681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1752 %
Double Excitation Contribution (+/-): 0.1905 % / 0.6343 %
||T1||/||T2|| : 10.9657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.700712 |
| 7 6 | 1 1 | 24 | | 0.700712 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024085 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018979 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018979 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0495 %
Double Excitation Contribution (+/-): 0.1979 % / 0.7527 %
||T1||/||T2|| : 10.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701609 |
| 7 6 | 1 1 | 24 | | -0.701609 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028950 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3077 %
Double Excitation Contribution (+/-): 0.0150 % / 99.6773 %
||T1||/||T2|| : 0.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.037246 |
| 3 2 | 1 1 | 7 | | 0.037246 |
| 6 7 | 1 1 | 31 | | -0.011463 |
| 7 6 | 1 1 | 24 | | -0.011463 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.444584 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.535952 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.535953 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.444584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.011094
Printed all double excitations greater than 0.199692
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= 1.215572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.861985 23.455805
2 0.885126 24.085502
3 1.227574 33.403980
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= 1.227574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862009 23.456465
2 0.885135 24.085749
3 1.226942 33.386779
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= 1.226942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862008 23.456430
2 0.885134 24.085715
3 1.226975 33.387689
Converged root to diff. -0.000033 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.405688821256973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1838 %
Double Excitation Contribution (+/-): 0.1889 % / 0.6273 %
||T1||/||T2|| : 11.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.700740 |
| 7 6 | 1 1 | 24 | | 0.700740 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023861 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018788 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018788 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0597 %
Double Excitation Contribution (+/-): 0.1962 % / 0.7440 %
||T1||/||T2|| : 10.2641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701644 |
| 7 6 | 1 1 | 24 | | -0.701644 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028721 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3468 %
Double Excitation Contribution (+/-): 0.0149 % / 99.6383 %
||T1||/||T2|| : 0.0590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.040182 |
| 3 2 | 1 1 | 7 | | 0.040183 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.449426 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.531364 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.531370 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.449426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.011778
Printed all double excitations greater than 0.199653
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.861640 23.446418
2 0.884832 24.077508
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.884832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.861640 23.446405
2 0.884832 24.077495
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.747832168151149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1950 %
Double Excitation Contribution (+/-): 0.1869 % / 0.6181 %
||T1||/||T2|| : 11.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.700777 |
| 7 6 | 1 1 | 24 | | 0.700777 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023554 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018521 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018521 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0744 %
Double Excitation Contribution (+/-): 0.1938 % / 0.7318 %
||T1||/||T2|| : 10.3459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.701694 |
| 7 6 | 1 1 | 24 | | -0.701694 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028393 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019242
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.861640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.861618 23.445824
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.771045635487468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1957 %
Double Excitation Contribution (+/-): 0.1868 % / 0.6176 %
||T1||/||T2|| : 11.1053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.700779 |
| 7 6 | 1 1 | 24 | | 0.700779 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023544 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018514 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018514 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017937
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.232682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5807780260 15.8037740061
2 0.6168192449 16.7845054601
3 1.2051017818 32.7924875969
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.051885819668371
@@ 5 2 -197.015844600799653
@@ 5 3 -196.427562063858034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7987 %
Double Excitation Contribution : 3.2013 %
||T1||/||T2|| : 5.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.694889 |
| 3 7 | 1 1 | 63 | | -0.694889 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040476 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041554 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066785 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.041554 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040476 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.066785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5211 %
Double Excitation Contribution : 3.4789 %
||T1||/||T2|| : 5.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693470 |
| 3 7 | 1 1 | 63 | | 0.693470 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.047081 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041365 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066305 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.041365 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.047081 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.066305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4801 %
Double Excitation Contribution : 86.5199 %
||T1||/||T2|| : 0.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.130544 |
| 5 1 | 1 2 | 15 | | -0.338932 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.618728 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.618728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.073430
Printed all double excitations greater than 0.186032
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= 1.205102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580729 15.802433
2 0.616761 16.782913
3 1.206600 32.833269
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= 1.206600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580732 15.802521
2 0.616765 16.783018
3 1.206520 32.831079
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.426143861967120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8037 %
Double Excitation Contribution : 3.1963 %
||T1||/||T2|| : 5.5033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.694908 |
| 3 7 | 1 1 | 63 | | -0.694908 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040413 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041525 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066714 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.041525 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040413 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.066714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.035756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5270 %
Double Excitation Contribution : 3.4730 %
||T1||/||T2|| : 5.2720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693492 |
| 3 7 | 1 1 | 63 | | 0.693492 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.047007 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041331 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066228 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.041331 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.047007 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.066228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6263 %
Double Excitation Contribution : 85.3737 %
||T1||/||T2|| : 0.4139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.131805 |
| 5 1 | 1 2 | 15 | | -0.354524 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.614479 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.614479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.076489
Printed all double excitations greater than 0.184796
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= 0.616765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579848 15.778474
2 0.615733 16.754959
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= 0.615733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579847 15.778433
2 0.615732 16.754912
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.016932138849569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8963 %
Double Excitation Contribution : 3.1037 %
||T1||/||T2|| : 5.5875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.695240 |
| 3 7 | 1 1 | 63 | | -0.695240 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039060 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040994 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.065255 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040994 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039060 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6370 %
Double Excitation Contribution : 3.3630 %
||T1||/||T2|| : 5.3605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693886 |
| 3 7 | 1 1 | 63 | | 0.693886 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.045500 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040736 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.064651 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040736 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.045500 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.064651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036677
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579808 15.777384
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.052855638921272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9008 %
Double Excitation Contribution : 3.0992 %
||T1||/||T2|| : 5.5917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.695257 |
| 3 7 | 1 1 | 63 | | -0.695257 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039001 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040965 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.065190 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040965 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039001 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035209
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.189460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5381919527 14.6449480041
2 0.5659082591 15.3991470671
3 1.1886193032 32.3439765374
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.094471892948349
@@ 5 2 -197.066755586524891
@@ 5 3 -196.444044542514547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1718 %
Double Excitation Contribution (+/-): 0.2489 % / 0.5793 %
||T1||/||T2|| : 10.9427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.699915 |
| 3 7 | 1 1 | 63 | | 0.699915 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.019323 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020116 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025875 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020116 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025875 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.019323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0776 %
Double Excitation Contribution (+/-): 0.2193 % / 0.7032 %
||T1||/||T2|| : 10.3639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.702488 |
| 3 7 | 1 1 | 63 | | 0.702488 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.024702 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026253 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.024702 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6643 %
Double Excitation Contribution (+/-): 0.4265 % / 7.9092 %
||T1||/||T2|| : 3.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 44 | | 0.225289 |
| 5 1 | 1 2 | 15 | | 0.912146 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.183640 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.183640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.188619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538189 14.644873
2 0.565906 15.399073
3 1.188620 32.343997
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.444043779423737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1718 %
Double Excitation Contribution (+/-): 0.2489 % / 0.5793 %
||T1||/||T2|| : 10.9427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.699915 |
| 3 7 | 1 1 | 63 | | 0.699915 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.019323 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020116 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025875 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020116 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025875 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.019323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0776 %
Double Excitation Contribution (+/-): 0.2193 % / 0.7032 %
||T1||/||T2|| : 10.3639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.702488 |
| 3 7 | 1 1 | 63 | | 0.702488 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.024702 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026253 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.024702 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6643 %
Double Excitation Contribution (+/-): 0.4265 % / 7.9092 %
||T1||/||T2|| : 3.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 44 | | 0.225289 |
| 5 1 | 1 2 | 15 | | 0.912146 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.183640 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.183640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057743
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= 0.565906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537097 14.615153
2 0.564896 15.371595
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= 0.564896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537095 14.615092
2 0.564894 15.371534
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.067770330076769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1983 %
Double Excitation Contribution (+/-): 0.2405 % / 0.5611 %
||T1||/||T2|| : 11.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700006 |
| 3 7 | 1 1 | 63 | | 0.700006 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.018674 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019464 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025189 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019464 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025189 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.018674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.2123 % / 0.6808 %
||T1||/||T2|| : 10.5343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.702592 |
| 3 7 | 1 1 | 63 | | 0.702592 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.023986 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.025537 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.023986 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537060 14.614159
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.095603372907647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1993 %
Double Excitation Contribution (+/-): 0.2402 % / 0.5605 %
||T1||/||T2|| : 11.1305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700010 |
| 3 7 | 1 1 | 63 | | 0.700010 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.018655 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019443 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025165 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019443 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025165 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.018655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017897
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.392345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5576464906 15.1743329096
2 0.6828293217 18.5807310225
3 1.1675966716 31.7719216321
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.075017355046327
@@ 6 2 -196.949834523967695
@@ 6 3 -196.465067174106650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7266 %
Double Excitation Contribution : 3.2734 %
||T1||/||T2|| : 5.4359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.967684 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.038751 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.038137 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.082162 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0370 %
Double Excitation Contribution : 3.9630 %
||T1||/||T2|| : 4.9227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.963576 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.095437 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.074013 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2340 %
Double Excitation Contribution : 99.7660 %
||T1||/||T2|| : 0.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.032439 |
| 5 2 | 1 1 | 15 | | 0.034113 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.588002 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.761489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.009676
Printed all double excitations greater than 0.199766
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557190 15.161921
2 0.682381 18.568527
3 1.184051 32.219664
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.184051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557219 15.162708
2 0.682409 18.569290
3 1.182944 32.189552
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.182944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557217 15.162642
2 0.682406 18.569219
3 1.183015 32.191489
Converged root to diff. -0.000071 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.449648363432431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7685 %
Double Excitation Contribution : 3.2315 %
||T1||/||T2|| : 5.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.967839 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.038452 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037905 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081225 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1069 %
Double Excitation Contribution : 3.8931 %
||T1||/||T2|| : 4.9685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.963864 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.094349 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.072934 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3177 %
Double Excitation Contribution : 99.6823 %
||T1||/||T2|| : 0.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.036009 |
| 5 2 | 1 1 | 15 | | 0.041317 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.603352 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.748364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.011273
Printed all double excitations greater than 0.199682
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= 0.682406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556459 15.142024
2 0.681649 18.548621
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= 0.681649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556458 15.141992
2 0.681648 18.548586
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.951015848535633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8483 %
Double Excitation Contribution : 3.1517 %
||T1||/||T2|| : 5.5434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.968136 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037862 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037437 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079466 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2357 %
Double Excitation Contribution : 3.7643 %
||T1||/||T2|| : 5.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.964394 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.092302 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.070929 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.039512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038804
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556310 15.137962
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556310 15.137956
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.076354179735489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8649 %
Double Excitation Contribution : 3.1351 %
||T1||/||T2|| : 5.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.968212 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037737 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037338 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079105 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035413
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.385545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5373588928 14.6222792917
2 0.6738417070 18.3361655863
3 1.1476843915 31.2300809281
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.095304952825103
@@ 6 2 -196.958822138648515
@@ 6 3 -196.484979454193336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0277 %
Double Excitation Contribution (+/-): 0.2576 % / 0.7146 %
||T1||/||T2|| : 10.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.987405 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019971 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037389 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024405 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.2922 % / 0.8750 %
||T1||/||T2|| : 9.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.986756 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.043067 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030102 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.038189 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2541 %
Double Excitation Contribution (+/-): 6.0613 % / 93.6847 %
||T1||/||T2|| : 0.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.032800 |
| 1 6 | 3 1 | 41 | | 0.010083 |
| 2 5 | 1 1 | 32 | | -0.030135 |
| 4 7 | 1 1 | 52 | | 0.010083 |
| 5 2 | 1 1 | 15 | | 0.015717 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.400792 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.310985 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.240084 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.790239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.010081
Printed all double excitations greater than 0.199746
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.147684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536855 14.608564
2 0.673309 18.321661
3 1.164501 31.687679
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.164501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536886 14.609412
2 0.673342 18.322569
3 1.163404 31.657845
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.163404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536883 14.609318
2 0.673338 18.322455
3 1.163476 31.659798
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.469187634328051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0415 %
Double Excitation Contribution (+/-): 0.2540 % / 0.7045 %
||T1||/||T2|| : 10.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.987453 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019818 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.036916 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023966 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.2860 % / 0.8581 %
||T1||/||T2|| : 9.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.986841 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.042495 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029561 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.037630 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2785 %
Double Excitation Contribution (+/-): 6.9205 % / 92.8011 %
||T1||/||T2|| : 0.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.029736 |
| 2 5 | 1 1 | 32 | | -0.034336 |
| 5 2 | 1 1 | 15 | | 0.020608 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.379462 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.328150 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.256566 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.787319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.010554
Printed all double excitations greater than 0.199721
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= 0.673338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536103 14.588093
2 0.672503 18.299747
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= 0.672503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536101 14.588040
2 0.672501 18.299683
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.960162851593907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0654 %
Double Excitation Contribution (+/-): 0.2477 % / 0.6869 %
||T1||/||T2|| : 10.2958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.987538 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019537 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.036103 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023235 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8949 %
Double Excitation Contribution (+/-): 0.2757 % / 0.8294 %
||T1||/||T2|| : 9.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.986985 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.041505 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028635 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.036667 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021024
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535931 14.583414
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535930 14.583404
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 -197.096733578233540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0710 %
Double Excitation Contribution (+/-): 0.2462 % / 0.6828 %
||T1||/||T2|| : 10.3267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.987563 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019470 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035917 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023071 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019277
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.392345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5576464906 15.1743329096
2 0.6828293217 18.5807310225
3 1.1675966716 31.7719216321
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.075017355046327
@@ 7 2 -196.949834523967695
@@ 7 3 -196.465067174106650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7266 %
Double Excitation Contribution : 3.2734 %
||T1||/||T2|| : 5.4359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.967684 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.038137 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061310 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.038751 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.082162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0370 %
Double Excitation Contribution : 3.9630 %
||T1||/||T2|| : 4.9227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.963576 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040473 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.074013 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.095437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2340 %
Double Excitation Contribution : 99.7660 %
||T1||/||T2|| : 0.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.032439 |
| 5 3 | 1 1 | 18 | | 0.034113 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.588002 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.761489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.009676
Printed all double excitations greater than 0.199766
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557190 15.161921
2 0.682381 18.568527
3 1.184051 32.219664
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.184051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557219 15.162708
2 0.682409 18.569290
3 1.182944 32.189552
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.182944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557217 15.162642
2 0.682406 18.569219
3 1.183015 32.191489
Converged root to diff. -0.000071 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.449648363432402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7685 %
Double Excitation Contribution : 3.2315 %
||T1||/||T2|| : 5.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.967839 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037905 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060416 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.038452 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1069 %
Double Excitation Contribution : 3.8931 %
||T1||/||T2|| : 4.9685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.963864 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040147 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.072934 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.094349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3177 %
Double Excitation Contribution : 99.6823 %
||T1||/||T2|| : 0.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.036009 |
| 5 3 | 1 1 | 18 | | 0.041317 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.603352 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.748364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.011273
Printed all double excitations greater than 0.199682
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= 0.682406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556459 15.142024
2 0.681649 18.548621
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= 0.681649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556458 15.141992
2 0.681648 18.548586
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.951015848535633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8483 %
Double Excitation Contribution : 3.1517 %
||T1||/||T2|| : 5.5434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.968136 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037437 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058767 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037862 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2357 %
Double Excitation Contribution : 3.7643 %
||T1||/||T2|| : 5.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.964394 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.039512 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.070929 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.092302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038804
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556310 15.137962
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556310 15.137956
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.076354179735461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8649 %
Double Excitation Contribution : 3.1351 %
||T1||/||T2|| : 5.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.968212 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037338 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058432 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037737 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035413
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.385545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5373588928 14.6222792917
2 0.6738417070 18.3361655863
3 1.1476843915 31.2300809281
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.095304952825103
@@ 7 2 -196.958822138648515
@@ 7 3 -196.484979454193365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0277 %
Double Excitation Contribution (+/-): 0.2576 % / 0.7146 %
||T1||/||T2|| : 10.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.987405 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024405 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019971 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031620 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.2922 % / 0.8750 %
||T1||/||T2|| : 9.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.986756 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030102 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021891 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.038189 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.043067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2541 %
Double Excitation Contribution (+/-): 6.0613 % / 93.6847 %
||T1||/||T2|| : 0.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.032800 |
| 1 7 | 3 1 | 44 | | -0.010083 |
| 3 5 | 1 1 | 32 | | -0.030135 |
| 4 6 | 1 1 | 39 | | 0.010083 |
| 5 3 | 1 1 | 18 | | 0.015717 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.310985 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.240084 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.400792 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.790239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.010081
Printed all double excitations greater than 0.199746
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.147684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536855 14.608564
2 0.673309 18.321661
3 1.164501 31.687679
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.164501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536886 14.609412
2 0.673342 18.322569
3 1.163404 31.657845
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.163404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536883 14.609318
2 0.673338 18.322455
3 1.163476 31.659798
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.469187634328051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0415 %
Double Excitation Contribution (+/-): 0.2540 % / 0.7045 %
||T1||/||T2|| : 10.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.987453 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023966 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019818 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031163 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.036916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.2860 % / 0.8581 %
||T1||/||T2|| : 9.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.986841 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029561 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021686 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.037630 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.042495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2785 %
Double Excitation Contribution (+/-): 6.9205 % / 92.8011 %
||T1||/||T2|| : 0.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.029736 |
| 3 5 | 1 1 | 32 | | -0.034336 |
| 5 3 | 1 1 | 18 | | 0.020608 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.328150 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.256566 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.379462 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.787319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.010554
Printed all double excitations greater than 0.199721
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= 0.673338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536103 14.588093
2 0.672503 18.299747
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= 0.672503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536101 14.588040
2 0.672501 18.299683
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.960162851593907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0654 %
Double Excitation Contribution (+/-): 0.2477 % / 0.6869 %
||T1||/||T2|| : 10.2958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.987538 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023235 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019537 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030376 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.036103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8949 %
Double Excitation Contribution (+/-): 0.2757 % / 0.8294 %
||T1||/||T2|| : 9.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.986985 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028635 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021321 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.036667 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.041505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021024
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535931 14.583414
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535930 14.583404
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 -197.096733578233511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0710 %
Double Excitation Contribution (+/-): 0.2462 % / 0.6828 %
||T1||/||T2|| : 10.3267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.987563 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023071 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019470 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030198 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019277
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.415222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5811592989 15.8141489708
2 0.5857651334 15.9394801024
3 1.1572969709 31.4916525213
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.051504546719684
@@ 8 2 -197.046898712242864
@@ 8 3 -196.475366874724216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7612 %
Double Excitation Contribution : 3.2388 %
||T1||/||T2|| : 5.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694754 |
| 3 6 | 1 1 | 24 | | 0.694755 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.058447 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049958 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.049958 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.058447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8951 %
Double Excitation Contribution : 3.1049 %
||T1||/||T2|| : 5.5864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.695135 |
| 3 6 | 1 1 | 24 | | 0.695135 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.058437 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047324 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047324 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.058437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0073 %
Double Excitation Contribution : 99.9927 %
||T1||/||T2|| : 0.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.005017 |
| 2 7 | 3 1 | 33 | | -0.003033 |
| 3 6 | 2 1 | 25 | | 0.005017 |
| 3 6 | 3 1 | 26 | | -0.003033 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.668255 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.668079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.157297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580638 15.799953
2 0.585227 15.924842
3 1.176085 32.002909
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.176085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580670 15.800834
2 0.585261 15.925750
3 1.174828 31.968707
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580667 15.800762
2 0.585258 15.925675
3 1.174913 31.971010
Converged root to diff. -0.000085 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.457750805353754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8096 %
Double Excitation Contribution : 3.1904 %
||T1||/||T2|| : 5.5085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694928 |
| 3 6 | 1 1 | 24 | | 0.694928 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057700 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049219 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.049219 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9418 %
Double Excitation Contribution : 3.0582 %
||T1||/||T2|| : 5.6302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.695303 |
| 3 6 | 1 1 | 24 | | 0.695302 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057679 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046594 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.046594 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.057679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0076 %
Double Excitation Contribution : 99.9924 %
||T1||/||T2|| : 0.0087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.005110 |
| 2 7 | 3 1 | 33 | | -0.003048 |
| 3 6 | 2 1 | 25 | | 0.005111 |
| 3 6 | 3 1 | 26 | | -0.003048 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.667610 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.667395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
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= 0.585258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579812 15.777476
2 0.584373 15.901604
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= 0.584373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579810 15.777442
2 0.584372 15.901568
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.048291960021743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9004 %
Double Excitation Contribution : 3.0996 %
||T1||/||T2|| : 5.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695255 |
| 3 6 | 1 1 | 24 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056324 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047868 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047868 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.056324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0295 %
Double Excitation Contribution : 2.9705 %
||T1||/||T2|| : 5.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.695618 |
| 3 6 | 1 1 | 24 | | 0.695618 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056283 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.045265 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045265 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.056283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034470
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579804 15.777266
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.052859975255984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9004 %
Double Excitation Contribution : 3.0996 %
||T1||/||T2|| : 5.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695255 |
| 3 6 | 1 1 | 24 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056324 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047868 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047868 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.056324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035211
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.401816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5663874109 15.4121854500
2 0.5882540699 16.0072075100
3 1.1478522948 31.2346498088
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.066276434753945
@@ 8 2 -197.044409775731594
@@ 8 3 -196.484811550911644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0644 %
Double Excitation Contribution (+/-): 0.2224 % / 0.7132 %
||T1||/||T2|| : 10.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702441 |
| 3 6 | 1 1 | 24 | | 0.702441 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027418 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024185 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024185 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9917 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7677 %
||T1||/||T2|| : 9.9084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.702638 |
| 3 6 | 1 1 | 24 | | 0.702638 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027538 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025449 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025449 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.027538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0031 %
Double Excitation Contribution (+/-): 0.0570 % / 99.9399 %
||T1||/||T2|| : 0.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.002286 |
| 2 7 | 2 1 | 32 | | 0.001757 |
| 2 7 | 3 1 | 33 | | -0.001539 |
| 3 6 | 1 1 | 24 | | 0.002286 |
| 3 6 | 2 1 | 25 | | 0.001757 |
| 3 6 | 3 1 | 26 | | -0.001539 |
| 6 3 | 1 1 | 14 | | -0.002109 |
| 7 2 | 1 1 | 7 | | -0.002109 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.694196 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.694196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.001106
Printed all double excitations greater than 0.199997
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.147852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565824 15.396850
2 0.587716 15.992558
3 1.165863 31.724744
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.165863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565859 15.397796
2 0.587749 15.993457
3 1.164688 31.692765
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.164688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565855 15.397694
2 0.587745 15.993354
3 1.164765 31.694863
Converged root to diff. -0.000077 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.467899030217865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0790 %
Double Excitation Contribution (+/-): 0.2189 % / 0.7021 %
||T1||/||T2|| : 10.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702492 |
| 3 6 | 1 1 | 24 | | 0.702492 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027058 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023824 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023824 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0076 %
Double Excitation Contribution (+/-): 0.2367 % / 0.7557 %
||T1||/||T2|| : 9.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.702694 |
| 3 6 | 1 1 | 24 | | 0.702694 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027163 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025073 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025073 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.027163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0033 %
Double Excitation Contribution (+/-): 0.0596 % / 99.9371 %
||T1||/||T2|| : 0.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.002429 |
| 2 7 | 2 1 | 32 | | 0.001820 |
| 2 7 | 3 1 | 33 | | -0.001555 |
| 3 6 | 1 1 | 24 | | 0.002429 |
| 3 6 | 2 1 | 25 | | 0.001820 |
| 3 6 | 3 1 | 26 | | -0.001555 |
| 6 3 | 1 1 | 14 | | -0.002205 |
| 7 2 | 1 1 | 7 | | -0.002205 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.693648 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.693648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.001155
Printed all double excitations greater than 0.199997
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= 0.587745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564924 15.372357
2 0.586858 15.969214
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= 0.586858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564922 15.372303
2 0.586856 15.969160
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.045807984793043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1061 %
Double Excitation Contribution (+/-): 0.2125 % / 0.6815 %
||T1||/||T2|| : 10.5292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702589 |
| 3 6 | 1 1 | 24 | | 0.702589 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026395 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023169 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023169 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0373 %
Double Excitation Contribution (+/-): 0.2296 % / 0.7332 %
||T1||/||T2|| : 10.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.702800 |
| 3 6 | 1 1 | 24 | | 0.702800 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026481 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024385 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.024385 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019624
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564897 15.371617
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.067767300819668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.2123 % / 0.6808 %
||T1||/||T2|| : 10.5342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.702592 |
| 3 6 | 1 1 | 24 | | 0.702592 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026375 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023150 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023150 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.1454192456
Total MP2 energy: -197.6184180312
Total CC2 energy: -197.6200865125
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8889396 | 24.18928 | 195099.696 | 98.19 |
| ^1Ag | 2 | 1.0092565 | 27.46327 | 221506.201 | 97.46 |
| ^1Ag | 3 | 1.3193719 | 35.90194 | 289568.669 | 96.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8256206 | 22.46628 | 181202.785 | 99.45 |
| ^3Ag | 2 | 0.8601867 | 23.40687 | 188789.159 | 99.34 |
| ^3Ag | 3 | 1.2290696 | 33.44469 | 269749.598 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5212219 | 14.18317 | 114394.979 | 96.92 |
| ^1B3u | 2 | 1.2830302 | 34.91303 | 281592.574 | 97.40 |
| ^1B3u | 3 | 1.3041733 | 35.48836 | 286232.941 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5021451 | 13.66406 | 110208.116 | 98.97 |
| ^3B3u | 2 | 1.2324469 | 33.53659 | 270490.834 | 99.25 |
| ^3B3u | 3 | 1.2954472 | 35.25091 | 284317.796 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5212219 | 14.18317 | 114394.979 | 96.92 |
| ^1B2u | 2 | 1.2830302 | 34.91303 | 281592.574 | 97.40 |
| ^1B2u | 3 | 1.3041733 | 35.48836 | 286232.941 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5021451 | 13.66406 | 110208.116 | 98.97 |
| ^3B2u | 2 | 1.2324469 | 33.53659 | 270490.834 | 99.25 |
| ^3B2u | 3 | 1.2954472 | 35.25091 | 284317.796 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8835591 | 24.04287 | 193918.813 | 97.91 |
| ^1B1g | 2 | 0.8889386 | 24.18925 | 195099.481 | 97.74 |
| ^1B1g | 3 | 1.4773078 | 40.19959 | 324231.588 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8601868 | 23.40687 | 188789.184 | 99.34 |
| ^3B1g | 2 | 0.8842948 | 24.06288 | 194080.266 | 99.27 |
| ^3B1g | 3 | 1.4641166 | 39.84064 | 321336.442 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5771616 | 15.70537 | 126672.322 | 97.67 |
| ^1B1u | 2 | 0.6122266 | 16.65953 | 134368.204 | 97.43 |
| ^1B1u | 3 | 1.2250055 | 33.33409 | 268857.625 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5338018 | 14.52549 | 117155.960 | 99.32 |
| ^3B1u | 2 | 0.5613329 | 15.27465 | 123198.331 | 99.25 |
| ^3B1u | 3 | 1.1850720 | 32.24745 | 260093.242 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5534030 | 15.05886 | 121457.923 | 97.62 |
| ^1B2g | 2 | 0.6775419 | 18.43685 | 148703.248 | 97.19 |
| ^1B2g | 3 | 1.4199306 | 38.63828 | 311638.752 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5324420 | 14.48848 | 116857.514 | 99.22 |
| ^3B2g | 2 | 0.6677398 | 18.17012 | 146551.951 | 99.09 |
| ^3B2g | 3 | 1.4011104 | 38.12615 | 307508.180 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5534030 | 15.05886 | 121457.923 | 97.62 |
| ^1B3g | 2 | 0.6775419 | 18.43685 | 148703.248 | 97.19 |
| ^1B3g | 3 | 1.4199306 | 38.63828 | 311638.752 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5324420 | 14.48848 | 116857.514 | 99.22 |
| ^3B3g | 2 | 0.6677398 | 18.17012 | 146551.951 | 99.09 |
| ^3B3g | 3 | 1.4011104 | 38.12615 | 307508.180 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5771620 | 15.70538 | 126672.425 | 97.67 |
| ^1Au | 2 | 0.5814506 | 15.82207 | 127613.645 | 97.73 |
| ^1Au | 3 | 1.7895374 | 48.69579 | 392758.048 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5613317 | 15.27461 | 123198.065 | 99.25 |
| ^3Au | 2 | 0.5835347 | 15.87879 | 128071.058 | 99.20 |
| ^3Au | 3 | 1.7741942 | 48.27828 | 389390.608 | 98.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.7311468832
2 ^1Ag -196.6108299928
3 ^1Ag -196.3007145659
1 ^3Ag -196.7944658675
2 ^3Ag -196.7598998050
3 ^3Ag -196.3910168997
1 ^1B3u -197.0988646319
2 ^1B3u -196.3370563296
3 ^1B3u -196.3159132601
1 ^3B3u -197.1179413818
2 ^3B3u -196.3876395774
3 ^3B3u -196.3246393044
1 ^1B2u -197.0988646319
2 ^1B2u -196.3370563296
3 ^1B2u -196.3159132601
1 ^3B2u -197.1179413818
2 ^3B2u -196.3876395774
3 ^3B2u -196.3246393044
1 ^1B1g -196.7365273805
2 ^1B1g -196.7311478632
3 ^1B1g -196.1427786821
1 ^3B1g -196.7598996897
2 ^3B1g -196.7357917445
3 ^3B1g -196.1559699393
1 ^1B1u -197.0429249387
2 ^1B1u -197.0078599204
3 ^1B1u -196.3950810267
1 ^3B1u -197.0862846790
2 ^3B1u -197.0587536093
3 ^3B1u -196.4350144946
1 ^1B2g -197.0666834921
2 ^1B2g -196.9425446549
3 ^1B2g -196.2001558687
1 ^3B2g -197.0876444968
2 ^3B2g -196.9523466865
3 ^3B2g -196.2189761394
1 ^1B3g -197.0666834921
2 ^1B3g -196.9425446549
3 ^1B3g -196.2001558687
1 ^3B3g -197.0876444968
2 ^3B3g -196.9523466865
3 ^3B3g -196.2189761394
1 ^1Au -197.0429244704
2 ^1Au -197.0386359575
3 ^1Au -195.8305491549
1 ^3Au -197.0587548201
2 ^3Au -197.0365518327
3 ^3Au -195.8458923419
Total SCF energy: -197.1454192456
Total RSTAR energy: -197.6200865125
Total CCSD energy: -197.6234270250
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8875759 | 24.15217 | 194800.382 | 97.90 |
| ^1Ag | 2 | 1.0161353 | 27.65045 | 223015.924 | 97.43 |
| ^1Ag | 3 | 1.3200597 | 35.92065 | 289719.611 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8245289 | 22.43657 | 180963.166 | 99.45 |
| ^3Ag | 2 | 0.8595661 | 23.38998 | 188652.951 | 99.32 |
| ^3Ag | 3 | 1.2283173 | 33.42421 | 269584.492 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5279481 | 14.36620 | 115871.203 | 96.96 |
| ^1B3u | 2 | 1.2832203 | 34.91820 | 281634.301 | 96.33 |
| ^1B3u | 3 | 1.3034805 | 35.46951 | 286080.904 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5083756 | 13.83360 | 111575.539 | 99.08 |
| ^3B3u | 2 | 1.2326836 | 33.54303 | 270542.786 | 99.12 |
| ^3B3u | 3 | 1.2944909 | 35.22489 | 284107.916 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5279481 | 14.36620 | 115871.203 | 96.96 |
| ^1B2u | 2 | 1.2832203 | 34.91820 | 281634.301 | 96.33 |
| ^1B2u | 3 | 1.3034805 | 35.46951 | 286080.904 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5083756 | 13.83360 | 111575.539 | 99.08 |
| ^3B2u | 2 | 1.2326836 | 33.54303 | 270542.786 | 99.12 |
| ^3B2u | 3 | 1.2944909 | 35.22489 | 284107.916 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8827720 | 24.02145 | 193746.048 | 97.60 |
| ^1B1g | 2 | 0.8875756 | 24.15216 | 194800.321 | 97.31 |
| ^1B1g | 3 | 1.3654138 | 37.15480 | 299673.685 | 2.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8595680 | 23.39003 | 188653.358 | 99.32 |
| ^3B1g | 2 | 0.8830553 | 24.02916 | 193808.235 | 99.22 |
| ^3B1g | 3 | 1.4287518 | 38.87832 | 313574.779 | 29.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5778777 | 15.72485 | 126829.483 | 97.40 |
| ^1B1u | 2 | 0.6141309 | 16.71135 | 134786.156 | 97.21 |
| ^1B1u | 3 | 1.2326818 | 33.54298 | 270542.386 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5341167 | 14.53406 | 117225.069 | 99.33 |
| ^3B1u | 2 | 0.5624294 | 15.30448 | 123438.988 | 99.26 |
| ^3B1u | 3 | 1.1894598 | 32.36685 | 261056.242 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5547231 | 15.09478 | 121747.640 | 97.38 |
| ^1B2g | 2 | 0.6798873 | 18.50067 | 149218.011 | 96.98 |
| ^1B2g | 3 | 1.3923453 | 37.88764 | 305584.467 | 49.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5338985 | 14.52812 | 117177.173 | 99.23 |
| ^3B2g | 2 | 0.6700061 | 18.23179 | 147049.336 | 99.12 |
| ^3B2g | 3 | 1.3855447 | 37.70259 | 304091.911 | 64.16 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5547231 | 15.09478 | 121747.640 | 97.38 |
| ^1B3g | 2 | 0.6798873 | 18.50067 | 149218.011 | 96.98 |
| ^1B3g | 3 | 1.3923453 | 37.88764 | 305584.467 | 49.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5338985 | 14.52812 | 117177.173 | 99.23 |
| ^3B3g | 2 | 0.6700061 | 18.23179 | 147049.336 | 99.12 |
| ^3B3g | 3 | 1.3855447 | 37.70259 | 304091.911 | 64.16 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5778781 | 15.72486 | 126829.573 | 97.40 |
| ^1Au | 2 | 0.5822951 | 15.84505 | 127798.991 | 97.51 |
| ^1Au | 3 | 1.4152224 | 38.51016 | 310605.409 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5624311 | 15.30453 | 123439.362 | 99.26 |
| ^3Au | 2 | 0.5845906 | 15.90752 | 128302.816 | 99.20 |
| ^3Au | 3 | 1.4018160 | 38.14535 | 307663.045 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.7358511713
2 ^1Ag -196.6072916998
3 ^1Ag -196.3033673357
1 ^3Ag -196.7988981640
2 ^3Ag -196.7638609244
3 ^3Ag -196.3951096903
1 ^1B3u -197.0954789732
2 ^1B3u -196.3402067205
3 ^1B3u -196.3199465057
1 ^3B3u -197.1150514565
2 ^3B3u -196.3907433815
3 ^3B3u -196.3289360981
1 ^1B2u -197.0954789732
2 ^1B2u -196.3402067205
3 ^1B2u -196.3199465057
1 ^3B2u -197.1150514565
2 ^3B2u -196.3907433815
3 ^3B2u -196.3289360981
1 ^1B1g -196.7406550682
2 ^1B1g -196.7358514487
3 ^1B1g -196.2580132365
1 ^3B1g -196.7638590729
2 ^3B1g -196.7403717238
3 ^3B1g -196.1946751938
1 ^1B1u -197.0455493734
2 ^1B1u -197.0092961063
3 ^1B1u -196.3907452009
1 ^3B1u -197.0893103035
2 ^3B1u -197.0609976094
3 ^3B1u -196.4339672536
1 ^1B2g -197.0687039544
2 ^1B2g -196.9435397343
3 ^1B2g -196.2310817341
1 ^3B2g -197.0895285378
2 ^3B2g -196.9534209434
3 ^3B2g -196.2378823190
1 ^1B3g -197.0687039544
2 ^1B3g -196.9435397343
3 ^1B3g -196.2310817341
1 ^3B3g -197.0895285378
2 ^3B3g -196.9534209434
3 ^3B3g -196.2378823190
1 ^1Au -197.0455489661
2 ^1Au -197.0411319719
3 ^1Au -196.2082046367
1 ^3Au -197.0609959033
2 ^3Au -197.0388363772
3 ^3Au -196.2216110354
Total SCF energy: -197.1454192456
Total RSTAR energy: -197.6234270250
Total CC3 energy: -197.6326638457
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8888976 | 24.18813 | 195090.475 | 97.56 |
| ^1Ag | 2 | 1.0160536 | 27.64822 | 222997.986 | 96.82 |
| ^1Ag | 3 | 1.1881022 | 32.32991 | 260758.295 | 1.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8273864 | 22.51433 | 181590.317 | 99.36 |
| ^3Ag | 2 | 0.8616177 | 23.44581 | 189103.230 | 99.20 |
| ^3Ag | 3 | 1.2249938 | 33.33378 | 268855.050 | 66.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5303602 | 14.43183 | 116400.605 | 96.18 |
| ^1B3u | 2 | 1.1781021 | 32.05779 | 258563.529 | 0.40 |
| ^1B3u | 3 | 1.2728877 | 34.63704 | 279366.558 | 67.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5113687 | 13.91505 | 112232.462 | 98.83 |
| ^3B3u | 2 | 1.1473075 | 31.21983 | 251804.897 | 0.16 |
| ^3B3u | 3 | 1.1842492 | 32.22506 | 259912.646 | 12.23 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5303602 | 14.43183 | 116400.605 | 96.18 |
| ^1B2u | 2 | 1.1781021 | 32.05779 | 258563.529 | 0.40 |
| ^1B2u | 3 | 1.2728877 | 34.63704 | 279366.558 | 67.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5113687 | 13.91505 | 112232.462 | 98.83 |
| ^3B2u | 2 | 1.1473075 | 31.21983 | 251804.897 | 0.16 |
| ^3B2u | 3 | 1.1842492 | 32.22506 | 259912.646 | 12.23 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8844538 | 24.06721 | 194115.178 | 97.15 |
| ^1B1g | 2 | 0.8888966 | 24.18811 | 195090.248 | 96.82 |
| ^1B1g | 3 | 1.1621239 | 31.62300 | 255056.718 | 0.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8616182 | 23.44582 | 189103.337 | 99.20 |
| ^3B1g | 2 | 0.8848317 | 24.07749 | 194198.104 | 99.07 |
| ^3B1g | 3 | 1.2269750 | 33.38769 | 269289.889 | 0.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5798082 | 15.77738 | 127253.191 | 96.90 |
| ^1B1u | 2 | 0.6157317 | 16.75491 | 135137.488 | 96.64 |
| ^1B1u | 3 | 1.2065200 | 32.83108 | 264800.526 | 14.63 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5370605 | 14.61416 | 117871.148 | 99.20 |
| ^3B1u | 2 | 0.5648935 | 15.37153 | 123979.795 | 99.11 |
| ^3B1u | 3 | 1.1886201 | 32.34400 | 260871.948 | 91.66 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5563097 | 15.13796 | 122095.858 | 96.86 |
| ^1B2g | 2 | 0.6816480 | 18.54859 | 149604.442 | 96.24 |
| ^1B2g | 3 | 1.1830155 | 32.19149 | 259641.884 | 0.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5359303 | 14.58340 | 117623.097 | 99.07 |
| ^3B2g | 2 | 0.6725010 | 18.29968 | 147596.906 | 98.89 |
| ^3B2g | 3 | 1.1634762 | 31.65980 | 255353.510 | 0.28 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5563097 | 15.13796 | 122095.858 | 96.86 |
| ^1B3g | 2 | 0.6816480 | 18.54859 | 149604.442 | 96.24 |
| ^1B3g | 3 | 1.1830155 | 32.19149 | 259641.884 | 0.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5359303 | 14.58340 | 117623.097 | 99.07 |
| ^3B3g | 2 | 0.6725010 | 18.29968 | 147596.906 | 98.89 |
| ^3B3g | 3 | 1.1634762 | 31.65980 | 255353.510 | 0.28 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5798039 | 15.77727 | 127252.240 | 96.90 |
| ^1Au | 2 | 0.5843719 | 15.90157 | 128254.803 | 97.03 |
| ^1Au | 3 | 1.1749130 | 31.97101 | 257863.604 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5648965 | 15.37162 | 123980.460 | 99.11 |
| ^3Au | 2 | 0.5868559 | 15.96916 | 128799.973 | 99.04 |
| ^3Au | 3 | 1.1647648 | 31.69486 | 255636.326 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.7437662283
2 ^1Ag -196.6166102491
3 ^1Ag -196.4445616228
1 ^3Ag -196.8052774749
2 ^3Ag -196.7710461232
3 ^3Ag -196.4076700925
1 ^1B3u -197.1023036587
2 ^1B3u -196.4545617142
3 ^1B3u -196.3597761358
1 ^3B3u -197.1212951200
2 ^3B3u -196.4853563069
3 ^3B3u -196.4484146825
1 ^1B2u -197.1023036587
2 ^1B2u -196.4545617142
3 ^1B2u -196.3597761358
1 ^3B2u -197.1212951200
2 ^3B2u -196.4853563069
3 ^3B2u -196.4484146825
1 ^1B1g -196.7482100106
2 ^1B1g -196.7437672622
3 ^1B1g -196.4705399210
1 ^3B1g -196.7710456355
2 ^3B1g -196.7478321682
3 ^3B1g -196.4056888213
1 ^1B1u -197.0528556389
2 ^1B1u -197.0169321388
3 ^1B1u -196.4261438620
1 ^3B1u -197.0956033729
2 ^3B1u -197.0677703301
3 ^3B1u -196.4440437794
1 ^1B2g -197.0763541797
2 ^1B2g -196.9510158485
3 ^1B2g -196.4496483634
1 ^3B2g -197.0967335782
2 ^3B2g -196.9601628516
3 ^3B2g -196.4691876343
1 ^1B3g -197.0763541797
2 ^1B3g -196.9510158485
3 ^1B3g -196.4496483634
1 ^3B3g -197.0967335782
2 ^3B3g -196.9601628516
3 ^3B3g -196.4691876343
1 ^1Au -197.0528599753
2 ^1Au -197.0482919600
3 ^1Au -196.4577508054
1 ^3Au -197.0677673008
2 ^3Au -197.0458079848
3 ^3Au -196.4678990302
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11737.510 3041.071
Date and time (Linux) : Wed Oct 9 12:22:17 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 15 minutes 38 seconds
Total wall time used in DALTON: 50 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 12:22:17 2019
Host name : nazare020.cluster
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