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BSE-PES/Data/diatomics/F2/TZ/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 10:05:58 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.496021 -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 10:05:58 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.160 0.032
.-----------------------------------.
| --- 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 10:05:58 2019
Host name : nazare079.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 : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:05:58 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -197.6581873579481794
Iter. 1: Coupled cluster CC2 energy : -197.6581522006963496
Iter. 2: Coupled cluster CC2 energy : -197.6597974693378603
Iter. 3: Coupled cluster CC2 energy : -197.6599490132456367
Iter. 4: Coupled cluster CC2 energy : -197.6599237730134462
Iter. 5: Coupled cluster CC2 energy : -197.6599221738729284
Iter. 6: Coupled cluster CC2 energy : -197.6599224798431464
Iter. 7: Coupled cluster CC2 energy : -197.6599225150689279
Iter. 8: Coupled cluster CC2 energy : -197.6599225080094016
CC2 energy converged to within 0.10D-07 is -197.659922508009
Final 2-norm of the CC vector function: 4.61268994D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1454192456
Total MP2 energy: -197.6581873579
Total CC2 energy: -197.6599225080
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8891594812 24.1952602658
2 1.0093085686 27.4646832452
3 1.3195084775 35.9056521487
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.770763026849977
@@ 1 2 -196.650613939458424
@@ 1 3 -196.340414030539648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1910 %
Double Excitation Contribution : 1.8090 %
||T1||/||T2|| : 7.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.699310 |
| 7 7 | 1 1 | 89 | | -0.699310 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043159 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4575 %
Double Excitation Contribution : 2.5425 %
||T1||/||T2|| : 6.1913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.673304 |
| 7 7 | 1 1 | 89 | | 0.673304 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.045600 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.074430 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.045600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8817 %
Double Excitation Contribution : 3.1183 %
||T1||/||T2|| : 5.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.916690 |
| 1 1 | 2 3 | 28 | | 0.309794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.037423 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.052399 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.052399 |
| 1 1 5 5 | 1 1 2 2 | 70 70 | 12683 | 0.036029 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.038532 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.038532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035317
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8258159130 22.4715940963
2 0.8603668037 23.4117716562
3 1.2292103976 33.4485164035
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.834106594973946
@@ 1 2 -196.799555704337877
@@ 1 3 -196.430712110427379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4445 %
Double Excitation Contribution (+/-): 0.2745 % / 0.2811 %
||T1||/||T2|| : 13.3796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.692848 |
| 7 7 | 1 1 | 89 | | 0.692848 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.029566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3372 %
Double Excitation Contribution (+/-): 0.1948 % / 0.4680 %
||T1||/||T2|| : 12.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.701624 |
| 7 7 | 1 1 | 89 | | 0.701624 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0959 %
Double Excitation Contribution (+/-): 0.2917 % / 0.6125 %
||T1||/||T2|| : 10.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.868608 |
| 5 5 | 1 2 | 68 | | -0.405204 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.024292 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.024292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019017
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5217191690 14.1967007583
2 1.2832382276 34.9186884452
3 1.3041855147 35.4886931220
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.138203338974648
@@ 2 2 -196.376684280370711
@@ 2 3 -196.355736993292680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9133 %
Double Excitation Contribution : 3.0867 %
||T1||/||T2|| : 5.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.982072 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046637 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.081863 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.036915 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.070506 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.037432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3987 %
Double Excitation Contribution : 2.6013 %
||T1||/||T2|| : 6.1190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.214442 |
| 5 6 | 2 1 | 53 | | 0.940645 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 7 3 2 | 16 74 | 4980 | -0.032485 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.068792 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.050777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9412 %
Double Excitation Contribution : 3.0588 %
||T1||/||T2|| : 5.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.954126 |
| 5 6 | 2 1 | 53 | | -0.206079 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | 0.052817 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.056926 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.052440 |
| 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | 0.036024 |
| 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.036976 |
| 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.037430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034979
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5027453540 13.6803969871
2 1.2326538568 33.5422176955
3 1.2954393220 35.2506971128
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.157177154022207
@@ 2 2 -196.427268651202780
@@ 2 3 -196.364483185965668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9705 %
Double Excitation Contribution (+/-): 0.3313 % / 0.6982 %
||T1||/||T2|| : 9.8046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.989917 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.038344 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.031607 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2483 %
Double Excitation Contribution (+/-): 0.2417 % / 0.5101 %
||T1||/||T2|| : 11.4904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.227100 |
| 2 1 | 1 3 | 15 | | -0.415844 |
| 5 6 | 2 1 | 53 | | 0.851198 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.021971 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.022118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.2873 % / 0.6990 %
||T1||/||T2|| : 10.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.885591 |
| 5 6 | 2 1 | 53 | | 0.424518 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.027514 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.020541 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.024188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5217191690 14.1967007583
2 1.2832382276 34.9186884452
3 1.3041855147 35.4886931220
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.138203338974620
@@ 3 2 -196.376684280370682
@@ 3 3 -196.355736993292709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9133 %
Double Excitation Contribution : 3.0867 %
||T1||/||T2|| : 5.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.982072 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.037432 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046637 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.070506 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.081863 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.036915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3987 %
Double Excitation Contribution : 2.6013 %
||T1||/||T2|| : 6.1190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.214442 |
| 5 7 | 2 1 | 56 | | 0.940645 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.050777 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.068792 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | 5272 | -0.032485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9412 %
Double Excitation Contribution : 3.0588 %
||T1||/||T2|| : 5.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.954126 |
| 5 7 | 2 1 | 56 | | -0.206079 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.052440 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.052817 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.056926 |
| 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | 0.036024 |
| 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.037430 |
| 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.036976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034979
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5027453540 13.6803969871
2 1.2326538568 33.5422176955
3 1.2954393220 35.2506971128
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.157177154022179
@@ 3 2 -196.427268651202780
@@ 3 3 -196.364483185965668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9705 %
Double Excitation Contribution (+/-): 0.3313 % / 0.6982 %
||T1||/||T2|| : 9.8046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.989917 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.034902 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.038344 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.031607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2483 %
Double Excitation Contribution (+/-): 0.2417 % / 0.5101 %
||T1||/||T2|| : 11.4904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.227100 |
| 3 1 | 1 3 | 15 | | -0.415844 |
| 5 7 | 2 1 | 56 | | 0.851198 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.022118 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.021971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.2873 % / 0.6990 %
||T1||/||T2|| : 10.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.885591 |
| 5 7 | 2 1 | 56 | | 0.424518 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.020541 |
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.024188 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.027514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8837752743 24.0487485452
2 0.8891593918 24.1952578344
3 1.4774724016 40.2040691794
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.776147233673299
@@ 4 2 -196.770763116201749
@@ 4 3 -196.182450106416724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9086 %
Double Excitation Contribution : 2.0914 %
||T1||/||T2|| : 6.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.697782 |
| 7 6 | 1 1 | 30 | | 0.697782 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.038879 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.038879 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.038879 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.038879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7339 %
Double Excitation Contribution : 2.2661 %
||T1||/||T2|| : 6.5672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.697680 |
| 7 6 | 1 1 | 30 | | 0.697680 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040675 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045440 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.040675 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.045440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3627 %
Double Excitation Contribution : 4.6373 %
||T1||/||T2|| : 4.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689377 |
| 3 2 | 1 1 | 10 | | 0.689377 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 12 1 3 | 11 38 | 6226 | 0.046103 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.051002 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | 0.051002 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | 5568 | 0.046103 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.048244 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.048244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043069
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8603669522 23.4117756975
2 0.8844762996 24.0678244127
3 1.4642691041 39.8447891774
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.799555555824611
@@ 4 2 -196.775446208421698
@@ 4 3 -196.195653403945926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3372 %
Double Excitation Contribution (+/-): 0.1948 % / 0.4680 %
||T1||/||T2|| : 12.2420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701624 |
| 7 6 | 1 1 | 30 | | 0.701624 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018463 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2639 %
Double Excitation Contribution (+/-): 0.2039 % / 0.5322 %
||T1||/||T2|| : 11.6124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702681 |
| 7 6 | 1 1 | 30 | | -0.702681 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.017190 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021981 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.017190 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5354 %
Double Excitation Contribution (+/-): 0.4066 % / 1.0579 %
||T1||/||T2|| : 8.2024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.699197 |
| 3 2 | 1 1 | 10 | | 0.699197 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | -0.025755 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | -0.025755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024204
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5774760274 15.7139220529
2 0.6124993550 16.6669552765
3 1.2252266983 33.3401144330
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.082446480635923
@@ 5 2 -197.047423153035936
@@ 5 3 -196.434695809662060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution : 2.3321 %
||T1||/||T2|| : 6.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.698096 |
| 3 7 | 1 1 | 90 | | -0.698096 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035382 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.034834 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.049354 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.034834 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.035382 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4263 %
Double Excitation Contribution : 2.5737 %
||T1||/||T2|| : 6.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.696764 |
| 3 7 | 1 1 | 90 | | 0.696764 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039181 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.035510 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.050406 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.035510 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.039181 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2918 %
Double Excitation Contribution : 3.7082 %
||T1||/||T2|| : 5.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.962684 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.049774 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.069826 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.069826 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | 0.044374 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.046918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038513
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5340917723 14.5333764192
2 0.5616203984 15.2824684403
3 1.1853075875 32.2538601709
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.125830735717358
@@ 5 2 -197.098302109633863
@@ 5 3 -196.474614920492286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3220 %
Double Excitation Contribution (+/-): 0.2310 % / 0.4470 %
||T1||/||T2|| : 12.1033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.700609 |
| 3 7 | 1 1 | 90 | | 0.700609 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.017137 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020352 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.017137 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2488 %
Double Excitation Contribution (+/-): 0.2254 % / 0.5258 %
||T1||/||T2|| : 11.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.703203 |
| 3 7 | 1 1 | 90 | | 0.703203 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019132 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020858 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019132 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8851 %
Double Excitation Contribution (+/-): 0.3933 % / 0.7216 %
||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 2 | 70 | | -0.205614 |
| 1 5 | 2 2 | 71 | | 0.215919 |
| 5 1 | 1 3 | 29 | | 0.942108 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.029086 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.032996 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.029086 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.032996 |
+=============================================================================+
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: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5539690658 15.0742650889
2 0.6778727897 18.4458569258
3 1.4189230329 38.6108598132
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.105953442247881
@@ 6 2 -196.982049718317114
@@ 6 3 -196.240999475087648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6159 %
Double Excitation Contribution : 2.3841 %
||T1||/||T2|| : 6.3987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.972285 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.033373 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.061674 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.050324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1846 %
Double Excitation Contribution : 2.8154 %
||T1||/||T2|| : 5.8753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.969678 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.034062 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.074892 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.033594 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.062582 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.034284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7074 %
Double Excitation Contribution : 4.2926 %
||T1||/||T2|| : 4.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | 0.832171 |
| 5 2 | 1 1 | 22 | | 0.453325 |
| 6 1 | 1 3 | 15 | | -0.206083 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.042578 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.062940 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | 0.043682 |
| 6 5 1 5 | 5 12 1 1 | 5 65 | 10885 | 0.045952 |
| 6 5 1 5 | 5 12 2 1 | 12 65 | 10892 | 0.042747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041437
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5330940001 14.5062256563
2 0.6680889771 18.1796258412
3 1.4002296585 38.1021872196
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.126828507925808
@@ 6 2 -196.991833530948838
@@ 6 3 -196.259692849509349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2227 %
Double Excitation Contribution (+/-): 0.2482 % / 0.5290 %
||T1||/||T2|| : 11.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.988580 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.028191 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.021723 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.025247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0929 %
Double Excitation Contribution (+/-): 0.2773 % / 0.6298 %
||T1||/||T2|| : 10.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.988379 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.034315 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.027611 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.031560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8314 %
Double Excitation Contribution (+/-): 0.3039 % / 0.8647 %
||T1||/||T2|| : 9.1963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | 0.830078 |
| 5 2 | 1 1 | 22 | | 0.461407 |
| 6 1 | 1 3 | 15 | | -0.273817 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | -0.022172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021621
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5539690658 15.0742650889
2 0.6778727897 18.4458569258
3 1.4189230329 38.6108598132
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.105953442247852
@@ 7 2 -196.982049718317086
@@ 7 3 -196.240999475087648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6159 %
Double Excitation Contribution : 2.3841 %
||T1||/||T2|| : 6.3987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.972285 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.050324 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.061674 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.033373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1846 %
Double Excitation Contribution : 2.8154 %
||T1||/||T2|| : 5.8753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.969678 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.034062 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.062582 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.074892 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.033594 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.034284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7074 %
Double Excitation Contribution : 4.2926 %
||T1||/||T2|| : 4.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | 0.832171 |
| 5 3 | 1 1 | 25 | | 0.453325 |
| 7 1 | 1 3 | 15 | | -0.206083 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.042578 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.062940 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | 0.043682 |
| 7 5 1 5 | 5 12 1 1 | 5 65 | 13809 | 0.042747 |
| 7 5 1 5 | 5 12 2 1 | 12 65 | 13816 | 0.045952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041437
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5330940001 14.5062256563
2 0.6680889771 18.1796258412
3 1.4002296585 38.1021872196
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.126828507925779
@@ 7 2 -196.991833530948810
@@ 7 3 -196.259692849509349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2227 %
Double Excitation Contribution (+/-): 0.2482 % / 0.5290 %
||T1||/||T2|| : 11.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.988580 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.021723 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.025247 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.028191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0929 %
Double Excitation Contribution (+/-): 0.2773 % / 0.6298 %
||T1||/||T2|| : 10.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.988379 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.027611 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.031560 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.034315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8314 %
Double Excitation Contribution (+/-): 0.3039 % / 0.8647 %
||T1||/||T2|| : 9.1963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | 0.830078 |
| 5 3 | 1 1 | 25 | | 0.461407 |
| 7 1 | 1 3 | 15 | | -0.273817 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | -0.022172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021621
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5774765284 15.7139356872
2 0.5817565084 15.8303998673
3 1.7895803140 48.6969574992
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.082445979584776
@@ 8 2 -197.078165999588208
@@ 8 3 -195.870342193997516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6678 %
Double Excitation Contribution : 2.3322 %
||T1||/||T2|| : 6.4713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.698095 |
| 3 6 | 1 1 | 30 | | 0.698095 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040478 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.044269 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.040478 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.044268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7280 %
Double Excitation Contribution : 2.2720 %
||T1||/||T2|| : 6.5586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.698197 |
| 3 6 | 1 1 | 30 | | 0.698236 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.038441 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.044252 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038438 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4652 %
Double Excitation Contribution : 4.5348 %
||T1||/||T2|| : 4.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.689997 |
| 7 2 | 1 1 | 10 | | 0.690032 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.044810 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.044799 |
| 7 1 2 1 | 2 12 1 3 | 11 38 | 14978 | 0.047124 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | 0.052963 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | 0.052964 |
| 2 1 7 1 | 5 9 1 2 | 41 22 | 14320 | 0.047126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042590
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5616191297 15.2824339175
2 0.5838245768 15.8866748707
3 1.7742099790 48.2787094081
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.098303378326790
@@ 8 2 -197.076097931201247
@@ 8 3 -195.885712528995072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2488 %
Double Excitation Contribution (+/-): 0.2254 % / 0.5258 %
||T1||/||T2|| : 11.4940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703202 |
| 3 6 | 1 1 | 30 | | 0.703202 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019051 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020950 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.019051 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1972 %
Double Excitation Contribution (+/-): 0.2393 % / 0.5635 %
||T1||/||T2|| : 11.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703464 |
| 3 6 | 1 1 | 30 | | -0.703464 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020402 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021309 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.020402 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5648 %
Double Excitation Contribution (+/-): 0.3950 % / 1.0402 %
||T1||/||T2|| : 8.2871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.700535 |
| 7 2 | 1 1 | 10 | | 0.700535 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | -0.009209 |
| 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | -0.009209 |
| 1 4 5 1 | 10 3 2 3 | 79 9 | (-) 847 | 0.004912 |
| 2 4 6 1 | 4 3 1 3 | 86 9 | (-) 854 | 0.004912 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.009469 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.008795 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.009469 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.008795 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006666 |
| 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | 0.010356 |
| 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | 0.008515 |
| 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | 0.010356 |
| 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | 0.008515 |
| 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | 0.005017 |
| 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | 0.005017 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006666 |
| 5 2 1 3 | 12 4 1 1 | 12 20 | (+) 1836 | -0.007539 |
| 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | 0.014607 |
| 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | 0.011201 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014302 |
| 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005610 |
| 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | 0.011201 |
| 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | 0.014607 |
| 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | 0.012911 |
| 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | 0.015782 |
| 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | 0.012911 |
| 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | 0.015782 |
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.022295 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.017261 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.017534 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.005417 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.005240 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006139 |
| 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004885 |
| 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005299 |
| 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.017534 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.022295 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.005240 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006139 |
| 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005299 |
| 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.005927 |
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.015010 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.005256 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.005417 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011735 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012785 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012785 |
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.015010 |
| 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.005927 |
| 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005821 |
| 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | 0.005239 |
| 1 3 6 1 | 5 1 1 2 | 57 8 | (-) 4661 | 0.005877 |
| 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.007459 |
| 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | -0.005239 |
| 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005821 |
| 4 2 6 1 | 2 1 1 2 | 54 8 | (-) 9282 | 0.005877 |
| 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.007459 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014302 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012412 |
| 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005610 |
| 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | -0.020276 |
| 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.008061 |
| 7 1 2 1 | 3 12 1 3 | 12 38 | (-) 14979 | 0.005292 |
| 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | 0.007155 |
| 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | -0.007876 |
| 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | -0.007768 |
| 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | 0.010273 |
| 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009963 |
| 6 1 3 1 | 5 9 1 2 | 21 22 | (-) 14300 | -0.004875 |
| 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | 0.005605 |
| 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.014003 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | (+) 14985 | 0.007539 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | -0.023218 |
| 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.006497 |
| 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.014003 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | -0.023218 |
| 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.006497 |
| 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012412 |
| 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | -0.020276 |
| 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.008061 |
| 2 1 7 1 | 6 9 1 2 | 42 22 | (-) 14321 | 0.005292 |
| 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | 0.007155 |
| 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | -0.007876 |
| 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | -0.007768 |
| 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | 0.010273 |
| 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009963 |
| 2 1 7 1 | 5 11 1 3 | 41 37 | (-) 14965 | -0.004875 |
| 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | 0.005605 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.005256 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.017261 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011735 |
| 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.004792
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -197.6599225080094016
Iter. 1: Coupled cluster CCSD energy : -197.6587302076968911
Iter. 2: Coupled cluster CCSD energy : -197.6627898972269861
Iter. 3: Coupled cluster CCSD energy : -197.6630785574878075
Iter. 4: Coupled cluster CCSD energy : -197.6630583109808583
Iter. 5: Coupled cluster CCSD energy : -197.6630677646622587
Iter. 6: Coupled cluster CCSD energy : -197.6630676744966024
Iter. 7: Coupled cluster CCSD energy : -197.6630675430302801
Iter. 8: Coupled cluster CCSD energy : -197.6630674968183996
Iter. 9: Coupled cluster CCSD energy : -197.6630674915197972
CCSD energy converged to within 0.10D-07 is -197.663067491520
Final 2-norm of the CC vector function: 1.84333825D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1454192456
Total RSTAR energy: -197.6599225080
Total CCSD energy: -197.6630674915
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8878413913 24.1593932156
2 1.0163109956 27.6552289777
3 1.3205207801 35.9331983046
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.775226100239962
@@ 1 2 -196.646756495934284
@@ 1 3 -196.342546711418777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9042 %
Double Excitation Contribution : 2.0958 %
||T1||/||T2|| : 6.8348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.698004 |
| 7 7 | 1 1 | 89 | | -0.698004 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.048652 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.048652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4343 %
Double Excitation Contribution : 2.5657 %
||T1||/||T2|| : 6.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.669578 |
| 7 7 | 1 1 | 89 | | 0.669578 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.046914 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.066075 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.046914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4808 %
Double Excitation Contribution : 5.5192 %
||T1||/||T2|| : 4.1375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.899086 |
| 1 1 | 2 3 | 28 | | 0.318903 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.050476 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.050476 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.093105 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.093105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046986
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8247152597 22.4416437960
2 0.8597665651 23.3954383341
3 1.2285903386 33.4316437399
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.838352231800940
@@ 1 2 -196.803300926407758
@@ 1 3 -196.434477152933965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4491 %
Double Excitation Contribution (+/-): 0.2725 % / 0.2784 %
||T1||/||T2|| : 13.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.692364 |
| 7 7 | 1 1 | 89 | | 0.692364 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.029753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3187 %
Double Excitation Contribution (+/-): 0.1616 % / 0.5197 %
||T1||/||T2|| : 12.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.701218 |
| 7 7 | 1 1 | 89 | | 0.701218 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.036664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0312 %
Double Excitation Contribution (+/-): 0.2572 % / 0.7116 %
||T1||/||T2|| : 10.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.857091 |
| 5 5 | 1 2 | 68 | | -0.421994 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.023983 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.023983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019685
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5284985238 14.3811763849
2 1.2835155301 34.9262342299
3 1.3036825182 35.4750058900
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.134568967742240
@@ 2 2 -196.379551961387534
@@ 2 3 -196.359384973338564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9634 %
Double Excitation Contribution : 3.0366 %
||T1||/||T2|| : 5.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.981961 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.049745 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.082651 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.064067 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.035312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3602 %
Double Excitation Contribution : 3.6398 %
||T1||/||T2|| : 5.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.205004 |
| 5 6 | 2 1 | 53 | | 0.932660 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.071451 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.045801 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.075201 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.039827 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.041662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7686 %
Double Excitation Contribution : 4.2314 %
||T1||/||T2|| : 4.7574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.949505 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | 0.056217 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.057174 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.049822 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.075046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041141
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5090167540 13.8510504632
2 1.2329450031 33.5501401897
3 1.2946588496 35.2294593760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.154050737488944
@@ 2 2 -196.430122488399348
@@ 2 3 -196.368408641968557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0787 %
Double Excitation Contribution (+/-): 0.2479 % / 0.6734 %
||T1||/||T2|| : 10.3704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.989936 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.038060 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.026592 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.032650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1247 %
Double Excitation Contribution (+/-): 0.2114 % / 0.6639 %
||T1||/||T2|| : 10.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.245044 |
| 2 1 | 1 3 | 15 | | -0.416407 |
| 5 6 | 2 1 | 53 | | 0.843018 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.022860 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.021230 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.028262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7113 %
Double Excitation Contribution (+/-): 0.2290 % / 1.0598 %
||T1||/||T2|| : 8.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.882683 |
| 5 6 | 2 1 | 53 | | 0.423540 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.028703 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.023897 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.038220 |
| 7 1 2 7 | 1 4 1 1 | 10 59 | (-) 18416 | -0.033843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5284985238 14.3811763849
2 1.2835155301 34.9262342299
3 1.3036825182 35.4750058900
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.134568967742240
@@ 3 2 -196.379551961387534
@@ 3 3 -196.359384973338592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9634 %
Double Excitation Contribution : 3.0366 %
||T1||/||T2|| : 5.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.981961 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.035312 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.049745 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.064067 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.082651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3602 %
Double Excitation Contribution : 3.6398 %
||T1||/||T2|| : 5.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.205004 |
| 5 7 | 2 1 | 56 | | 0.932660 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.045801 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.071451 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.039827 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.075201 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.041662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7686 %
Double Excitation Contribution : 4.2314 %
||T1||/||T2|| : 4.7574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.949505 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.049822 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.056217 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.057174 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.075046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041141
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5090167540 13.8510504632
2 1.2329450031 33.5501401897
3 1.2946588496 35.2294593760
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.154050737488944
@@ 3 2 -196.430122488399320
@@ 3 3 -196.368408641968585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0787 %
Double Excitation Contribution (+/-): 0.2479 % / 0.6734 %
||T1||/||T2|| : 10.3704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.989936 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.032650 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.038060 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.026592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1247 %
Double Excitation Contribution (+/-): 0.2114 % / 0.6639 %
||T1||/||T2|| : 10.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.245044 |
| 3 1 | 1 3 | 15 | | -0.416407 |
| 5 7 | 2 1 | 56 | | 0.843018 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.021230 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.022860 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.028262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7113 %
Double Excitation Contribution (+/-): 0.2290 % / 1.0598 %
||T1||/||T2|| : 8.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.882683 |
| 5 7 | 2 1 | 56 | | 0.423540 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.023897 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.028703 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.038220 |
| 8 2 1 5 | 1 3 2 2 | 4 48 | (-) 17937 | -0.033843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8830244073 24.0283164135
2 0.8878411023 24.1593853534
3 1.3686056962 37.2416554320
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.780043084230101
@@ 4 2 -196.775226389171394
@@ 4 3 -196.294461795291056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6009 %
Double Excitation Contribution : 2.3991 %
||T1||/||T2|| : 6.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.696377 |
| 7 6 | 1 1 | 30 | | 0.696377 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.043052 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.043052 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.043052 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3197 %
Double Excitation Contribution : 2.6803 %
||T1||/||T2|| : 6.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.695917 |
| 7 6 | 1 1 | 30 | | 0.695917 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.044679 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.052346 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.044679 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.052346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3469 %
Double Excitation Contribution : 97.6531 %
||T1||/||T2|| : 0.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.107825 |
| 3 2 | 1 1 | 10 | | -0.107825 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.786260 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.385507 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.385507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.030639
Printed all double excitations greater than 0.197639
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8597684368 23.3954892641
2 0.8832769578 24.0351886612
3 1.4312229609 38.9455578803
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.803299054767905
@@ 4 2 -196.779790533767823
@@ 4 3 -196.231844530576581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3187 %
Double Excitation Contribution (+/-): 0.1616 % / 0.5197 %
||T1||/||T2|| : 12.0739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701218 |
| 7 6 | 1 1 | 30 | | 0.701218 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020527 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.020527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2224 %
Double Excitation Contribution (+/-): 0.1665 % / 0.6111 %
||T1||/||T2|| : 11.2962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702218 |
| 7 6 | 1 1 | 30 | | -0.702218 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.025183 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.025183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9060 %
Double Excitation Contribution (+/-): 0.1139 % / 65.9801 %
||T1||/||T2|| : 0.7162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.410019 |
| 3 2 | 1 1 | 10 | | 0.410018 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.451938 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.331555 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.331554 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.451939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.116458
Printed all double excitations greater than 0.162596
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5782302404 15.7344452321
2 0.6144642409 16.7204225417
3 1.2330887708 33.5540523085
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.084837251166675
@@ 5 2 -197.048603250646806
@@ 5 3 -196.429978720674598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4050 %
Double Excitation Contribution : 2.5950 %
||T1||/||T2|| : 6.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.697075 |
| 3 7 | 1 1 | 90 | | -0.697075 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.032800 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.037810 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.057562 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.037810 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.032800 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.057562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2168 %
Double Excitation Contribution : 2.7832 %
||T1||/||T2|| : 5.9102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.695941 |
| 3 7 | 1 1 | 90 | | 0.695941 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038673 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.037347 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.056629 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.037347 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.038673 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.056629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8275 %
Double Excitation Contribution : 4.1725 %
||T1||/||T2|| : 4.7924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.956220 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.047909 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.062523 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.062523 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | 0.045250 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.045077 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.051242 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.051242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040853
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5344136894 14.5421362291
2 0.5627415844 15.3129774641
3 1.1898238849 32.3767548749
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.128653802129605
@@ 5 2 -197.100325907117764
@@ 5 3 -196.473243606592405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3321 %
Double Excitation Contribution (+/-): 0.2001 % / 0.4678 %
||T1||/||T2|| : 12.1952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.700466 |
| 3 7 | 1 1 | 90 | | 0.700466 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016530 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021847 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016530 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.021847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2566 %
Double Excitation Contribution (+/-): 0.1776 % / 0.5658 %
||T1||/||T2|| : 11.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.703133 |
| 3 7 | 1 1 | 90 | | 0.703133 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020642 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022056 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020642 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.022056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9207 %
Double Excitation Contribution (+/-): 0.3057 % / 0.7736 %
||T1||/||T2|| : 9.5735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | -0.220482 |
| 1 5 | 2 2 | 71 | | 0.229749 |
| 5 1 | 1 3 | 29 | | 0.934892 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.024936 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.030645 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.024936 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.030645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020778
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5553236473 15.1111251282
2 0.6802694073 18.5110722097
3 1.3934745994 37.9183727109
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.107743844196733
@@ 6 2 -196.982798084169843
@@ 6 3 -196.269592892127775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3811 %
Double Excitation Contribution : 2.6189 %
||T1||/||T2|| : 6.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.970405 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.033762 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.034263 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.068704 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.049421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9882 %
Double Excitation Contribution : 3.0118 %
||T1||/||T2|| : 5.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.967695 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.035394 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.079826 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.059546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.1461 %
Double Excitation Contribution : 46.8539 %
||T1||/||T2|| : 1.0650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | 0.553890 |
| 5 2 | 1 1 | 22 | | 0.441298 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.155888 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.539482 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.290330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.145803
Printed all double excitations greater than 0.136900
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5345816691 14.5467071901
2 0.6703864998 18.2421446159
3 1.3870962984 37.7448103122
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.128485822397607
@@ 6 2 -196.992680991695295
@@ 6 3 -196.275971193110962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.2051 % / 0.5668 %
||T1||/||T2|| : 11.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.988270 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.031033 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.019236 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.025681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1230 %
Double Excitation Contribution (+/-): 0.2174 % / 0.6596 %
||T1||/||T2|| : 10.6311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.987959 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.018855 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.035509 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.023538 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.030906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2257 %
Double Excitation Contribution (+/-): 2.7006 % / 23.0737 %
||T1||/||T2|| : 1.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | 0.800380 |
| 5 2 | 1 1 | 22 | | -0.210483 |
| 6 1 | 1 3 | 15 | | -0.222256 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.342334 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.153832 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.293915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.172309
Printed all double excitations greater than 0.101537
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5553236473 15.1111251282
2 0.6802694073 18.5110722097
3 1.3934745994 37.9183727109
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.107743844196705
@@ 7 2 -196.982798084169815
@@ 7 3 -196.269592892127804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3811 %
Double Excitation Contribution : 2.6189 %
||T1||/||T2|| : 6.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.970405 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.033762 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.049421 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.068704 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9882 %
Double Excitation Contribution : 3.0118 %
||T1||/||T2|| : 5.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.967695 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.035394 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.059546 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.079826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.1461 %
Double Excitation Contribution : 46.8539 %
||T1||/||T2|| : 1.0650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | 0.553890 |
| 5 3 | 1 1 | 25 | | 0.441298 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.155888 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.539482 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.290330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.145803
Printed all double excitations greater than 0.136900
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5345816691 14.5467071901
2 0.6703864998 18.2421446159
3 1.3870962984 37.7448103122
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.128485822397607
@@ 7 2 -196.992680991695266
@@ 7 3 -196.275971193110962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.2051 % / 0.5668 %
||T1||/||T2|| : 11.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.988270 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.019236 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.025681 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.031033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1230 %
Double Excitation Contribution (+/-): 0.2174 % / 0.6596 %
||T1||/||T2|| : 10.6311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.987959 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.023538 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.018855 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.030906 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2257 %
Double Excitation Contribution (+/-): 2.7006 % / 23.0737 %
||T1||/||T2|| : 1.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | 0.800380 |
| 5 3 | 1 1 | 25 | | -0.210483 |
| 7 1 | 1 3 | 15 | | -0.222256 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.153832 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.342334 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.293915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.172309
Printed all double excitations greater than 0.101537
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5782306801 15.7344571987
2 0.5826397815 15.8544349506
3 1.4185136247 38.5997192486
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.084836811399271
@@ 8 2 -197.080427710011861
@@ 8 3 -196.244553866824589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4050 %
Double Excitation Contribution : 2.5950 %
||T1||/||T2|| : 6.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.697075 |
| 3 6 | 1 1 | 30 | | 0.697075 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.041143 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.049219 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.041143 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.049219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5181 %
Double Excitation Contribution : 2.4819 %
||T1||/||T2|| : 6.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.697380 |
| 3 6 | 1 1 | 30 | | 0.697380 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.038721 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.048985 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038721 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5997 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 | 38 | | 0.006961 |
| 2 7 | 3 1 | 39 | | -0.003364 |
| 3 6 | 2 1 | 31 | | 0.006962 |
| 3 6 | 3 1 | 32 | | -0.003365 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.659145 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.658938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.002330
Printed all double excitations greater than 0.199986
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5627411460 15.3129655355
2 0.5849134282 15.9163040234
3 1.4051781364 38.2368421538
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.100326345485172
@@ 8 2 -197.078154063354589
@@ 8 3 -196.257889355092203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2566 %
Double Excitation Contribution (+/-): 0.1776 % / 0.5658 %
||T1||/||T2|| : 11.5547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703133 |
| 3 6 | 1 1 | 30 | | 0.703133 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019797 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.022903 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.019797 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2018 %
Double Excitation Contribution (+/-): 0.1907 % / 0.6075 %
||T1||/||T2|| : 11.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703393 |
| 3 6 | 1 1 | 30 | | -0.703393 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020803 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022945 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.020803 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution (+/-): 0.0931 % / 99.8985 %
||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 | 37 | | 0.003205 |
| 2 7 | 2 1 | 38 | | 0.003076 |
| 2 7 | 3 1 | 39 | | -0.001859 |
| 3 6 | 1 1 | 30 | | 0.003205 |
| 3 6 | 2 1 | 31 | | 0.003076 |
| 3 6 | 3 1 | 32 | | -0.001859 |
| 6 3 | 1 1 | 17 | | -0.004268 |
| 7 2 | 1 1 | 10 | | -0.004268 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.686303 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.686303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.001830
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 : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -197.6630674915197972
Iter. 1: Coupled cluster CC3 energy : -197.6726126796566803
Iter. 2: Coupled cluster CC3 energy : -197.6724228205745817
Iter. 3: Coupled cluster CC3 energy : -197.6725147497041633
Iter. 4: Coupled cluster CC3 energy : -197.6725353143892505
Iter. 5: Coupled cluster CC3 energy : -197.6725320401072565
Iter. 6: Coupled cluster CC3 energy : -197.6725320814988720
Iter. 7: Coupled cluster CC3 energy : -197.6725321363760202
Iter. 8: Coupled cluster CC3 energy : -197.6725321250926868
Iter. 9: Coupled cluster CC3 energy : -197.6725321249847696
CC3 energy converged to within 0.10D-07 is -197.672532124985
Final 2-norm of the CC vector function: 4.19272443D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1454192456
Total RSTAR energy: -197.6630674915
Total CC3 energy: -197.6725321250
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.320521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8894346609 24.2027482860
2 1.0165888336 27.6627893337
3 1.1822948836 32.1718803267
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.783097464134670
@@ 1 2 -196.655943291420755
@@ 1 3 -196.490237241400422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5146 %
Double Excitation Contribution : 2.4854 %
||T1||/||T2|| : 6.2638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.696594 |
| 7 7 | 1 1 | 89 | | -0.696594 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055405 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.055405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7667 %
Double Excitation Contribution : 3.2333 %
||T1||/||T2|| : 5.4706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.667965 |
| 7 7 | 1 1 | 89 | | 0.667965 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055376 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.080668 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.055376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5559 %
Double Excitation Contribution : 98.4441 %
||T1||/||T2|| : 0.1257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.093525 |
| 2 2 | 1 1 | 40 | | -0.054725 |
| 3 3 | 1 1 | 47 | | -0.054725 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.365342 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.365342 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.461088 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.461088 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.452659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.024947
Printed all double excitations greater than 0.198438
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= 1.182295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889307 24.199278
2 1.016331 27.655763
3 1.189188 32.359451
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= 1.189188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889317 24.199549
2 1.016349 27.656252
3 1.188859 32.350505
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= 1.188859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889317 24.199536
2 1.016348 27.656229
3 1.188874 32.350914
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 -196.483657870723363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5292 %
Double Excitation Contribution : 2.4708 %
||T1||/||T2|| : 6.2827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.696645 |
| 7 7 | 1 1 | 89 | | -0.696645 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055129 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.055129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197514
Printed all double excitations greater than 0.031438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7943 %
Double Excitation Contribution : 3.2057 %
||T1||/||T2|| : 5.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.668113 |
| 7 7 | 1 1 | 89 | | 0.668113 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055028 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.080001 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.055028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6766 %
Double Excitation Contribution : 98.3234 %
||T1||/||T2|| : 0.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.097636 |
| 2 2 | 1 1 | 40 | | -0.056374 |
| 3 3 | 1 1 | 47 | | -0.056374 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.365752 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.365752 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.461362 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.461362 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.448528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.025897
Printed all double excitations greater than 0.198316
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= 1.016348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889171 24.195568
2 1.016061 27.648435
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= 1.016061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889170 24.195558
2 1.016061 27.648417
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 -196.656471475768456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5452 %
Double Excitation Contribution : 2.4548 %
||T1||/||T2|| : 6.3037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.696702 |
| 7 7 | 1 1 | 89 | | -0.696702 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054833 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8242 %
Double Excitation Contribution : 3.1758 %
||T1||/||T2|| : 5.5216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.668271 |
| 7 7 | 1 1 | 89 | | 0.668271 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054647 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.079277 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035642
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.889170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889077 24.193013
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 -196.783455237460657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5565 %
Double Excitation Contribution : 2.4435 %
||T1||/||T2|| : 6.3186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.696743 |
| 7 7 | 1 1 | 89 | | -0.696743 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054628 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031263
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.228590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8280206020 22.5315867350
2 0.8621404874 23.4600360444
3 1.2251557429 33.3381836373
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.844511522976461
@@ 1 2 -196.810391637628328
@@ 1 3 -196.447376382077238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.3394 % / 0.3141 %
||T1||/||T2|| : 12.3290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.692166 |
| 7 7 | 1 1 | 89 | | 0.692166 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1832 %
Double Excitation Contribution (+/-): 0.1891 % / 0.6276 %
||T1||/||T2|| : 11.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.700736 |
| 7 7 | 1 1 | 89 | | 0.700736 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.3295 %
Double Excitation Contribution (+/-): 32.9654 % / 0.7051 %
||T1||/||T2|| : 1.4036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.689223 |
| 5 5 | 1 2 | 68 | | -0.327466 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.567037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.162886
Printed all double excitations greater than 0.116053
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= 1.225156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.828014 22.531397
2 0.862133 23.459846
3 1.225287 33.341746
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= 1.225287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.828014 22.531404
2 0.862134 23.459853
3 1.225284 33.341686
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 -196.447247687972975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.3394 % / 0.3141 %
||T1||/||T2|| : 12.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.692166 |
| 7 7 | 1 1 | 89 | | 0.692166 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1832 %
Double Excitation Contribution (+/-): 0.1891 % / 0.6276 %
||T1||/||T2|| : 11.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.700736 |
| 7 7 | 1 1 | 89 | | 0.700736 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5175 %
Double Excitation Contribution (+/-): 31.7700 % / 0.7125 %
||T1||/||T2|| : 1.4417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.695964 |
| 5 5 | 1 2 | 68 | | -0.330780 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.556535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.164338
Printed all double excitations greater than 0.113987
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= 0.862134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827562 22.519110
2 0.861760 23.449679
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= 0.861760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827561 22.519093
2 0.861759 23.449662
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 -196.810772865332240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3559 %
Double Excitation Contribution (+/-): 0.3325 % / 0.3116 %
||T1||/||T2|| : 12.4201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.692184 |
| 7 7 | 1 1 | 89 | | 0.692184 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1957 %
Double Excitation Contribution (+/-): 0.1869 % / 0.6174 %
||T1||/||T2|| : 11.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.700775 |
| 7 7 | 1 1 | 89 | | 0.700775 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017937
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827526 22.518125
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 -196.845006247218549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3566 %
Double Excitation Contribution (+/-): 0.3320 % / 0.3113 %
||T1||/||T2|| : 12.4272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.692186 |
| 7 7 | 1 1 | 89 | | 0.692186 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.303683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5325181962 14.4905572344
2 1.1710413899 31.8656571862
3 1.2727468369 34.6332031810
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.140013928827528
@@ 2 2 -196.501490735088197
@@ 2 3 -196.399785288081972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9477 %
Double Excitation Contribution : 4.0523 %
||T1||/||T2|| : 4.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.976691 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057516 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.101319 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040781 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081905 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3847 %
Double Excitation Contribution : 99.6153 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.056879 |
| 1 2 | 2 1 | 23 | | 0.013065 |
| 5 6 | 2 1 | 53 | | -0.016946 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.203511 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.530909 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.792473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.012404
Printed all double excitations greater than 0.199615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9242 %
Double Excitation Contribution : 33.0758 %
||T1||/||T2|| : 1.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.195412 |
| 5 6 | 2 1 | 53 | | 0.779228 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.415782 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.266371 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.193794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.163614
Printed all double excitations greater than 0.115023
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= 1.272747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532425 14.488015
2 1.173004 31.919057
3 1.273244 34.646730
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= 1.273244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532427 14.488064
2 1.172973 31.918228
3 1.273237 34.646531
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.399295504224767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9597 %
Double Excitation Contribution : 4.0403 %
||T1||/||T2|| : 4.8734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.976753 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057435 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.101100 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040713 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081682 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3895 %
Double Excitation Contribution : 99.6105 %
||T1||/||T2|| : 0.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.057080 |
| 1 2 | 2 1 | 23 | | 0.013180 |
| 5 6 | 2 1 | 53 | | -0.017460 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.204618 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.529905 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.792736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.012482
Printed all double excitations greater than 0.199610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4504 %
Double Excitation Contribution : 31.5496 %
||T1||/||T2|| : 1.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.194619 |
| 5 6 | 2 1 | 53 | | 0.788955 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.405837 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.260082 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.188262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.165470
Printed all double excitations greater than 0.112338
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= 1.172973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532143 14.480341
2 1.179067 32.084036
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= 1.179067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532159 14.480772
2 1.178708 32.074263
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= 1.178708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532157 14.480739
2 1.178728 32.074822
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.493804059875487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9946 %
Double Excitation Contribution : 4.0054 %
||T1||/||T2|| : 4.8955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.976934 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057206 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.100447 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040530 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081022 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4032 %
Double Excitation Contribution : 99.5968 %
||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 | 22 | | 0.057532 |
| 1 2 | 2 1 | 23 | | 0.013473 |
| 5 6 | 2 1 | 53 | | -0.019114 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.207907 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.526860 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.793506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.012700
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= 0.532157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530799 14.443783
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530796 14.443702
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 -197.141735841266154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1785 %
Double Excitation Contribution : 3.8215 %
||T1||/||T2|| : 5.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.977887 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055934 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.097028 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.039501 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.077601 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039097
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.294659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5137618925 13.9801722484
2 1.1398606017 31.0171847797
3 1.1789864911 32.0818543868
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.158770232517952
@@ 2 2 -196.532671523246449
@@ 2 3 -196.493545633917961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7518 %
Double Excitation Contribution (+/-): 0.3403 % / 0.9079 %
||T1||/||T2|| : 8.8948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.988168 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.047235 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034903 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1358 %
Double Excitation Contribution (+/-): 70.5910 % / 29.2732 %
||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 | 22 | | 0.029102 |
| 2 1 | 1 3 | 15 | | 0.020811 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.387152 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.826879 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.214036 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.273120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.007371
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7943 %
Double Excitation Contribution (+/-): 26.0825 % / 63.1232 %
||T1||/||T2|| : 0.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.263512 |
| 5 6 | 2 1 | 53 | | -0.178020 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.575696 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.501232 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.267631 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.434087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.065709
Printed all double excitations greater than 0.188898
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= 1.178986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513403 13.970412
2 1.146346 31.193657
3 1.185256 32.252466
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= 1.185256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513425 13.971012
2 1.146007 31.184430
3 1.184929 32.243553
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= 1.184929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513424 13.970966
2 1.146024 31.184912
3 1.184944 32.243973
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 -196.487587898012094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.3363 % / 0.8983 %
||T1||/||T2|| : 8.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.988241 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.046854 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034528 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1564 %
Double Excitation Contribution (+/-): 69.5747 % / 30.2688 %
||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 | 22 | | 0.032044 |
| 2 1 | 1 3 | 15 | | 0.021515 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.394269 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.820751 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.216760 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.277989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.007910
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3373 %
Double Excitation Contribution (+/-): 26.5627 % / 61.1000 %
||T1||/||T2|| : 0.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.272603 |
| 5 6 | 2 1 | 53 | | -0.200932 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.567806 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.505715 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.263178 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.425572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.070249
Printed all double excitations greater than 0.187257
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= 1.146024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513311 13.967895
2 1.148106 31.241564
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= 1.148106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513321 13.968182
2 1.147996 31.238570
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= 1.147996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513321 13.968167
2 1.148002 31.238729
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 -196.524529932085841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7700 %
Double Excitation Contribution (+/-): 0.3350 % / 0.8950 %
||T1||/||T2|| : 8.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.988265 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.046728 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034405 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1636 %
Double Excitation Contribution (+/-): 69.2291 % / 30.6072 %
||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 | 22 | | 0.033052 |
| 2 1 | 1 3 | 15 | | 0.021674 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.396690 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.818664 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.217660 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.279620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.008091
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= 0.513321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511905 13.929657
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511901 13.929527
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 -197.160631416806297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8279 %
Double Excitation Contribution (+/-): 0.3183 % / 0.8538 %
||T1||/||T2|| : 9.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.988579 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.045089 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032816 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.039389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021653
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.303683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5325181962 14.4905572344
2 1.1710413899 31.8656571862
3 1.2727468369 34.6332031810
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.140013928827528
@@ 3 2 -196.501490735088169
@@ 3 3 -196.399785288081972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9477 %
Double Excitation Contribution : 4.0523 %
||T1||/||T2|| : 4.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.976691 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040567 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057516 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081905 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.101319 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3847 %
Double Excitation Contribution : 99.6153 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.056879 |
| 1 3 | 2 1 | 26 | | 0.013065 |
| 5 7 | 2 1 | 56 | | -0.016946 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.530909 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.203511 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.792473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.012404
Printed all double excitations greater than 0.199615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9242 %
Double Excitation Contribution : 33.0758 %
||T1||/||T2|| : 1.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.195412 |
| 5 7 | 2 1 | 56 | | 0.779228 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.266371 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.415782 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.193794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.163614
Printed all double excitations greater than 0.115023
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= 1.272747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532425 14.488015
2 1.173004 31.919057
3 1.273244 34.646730
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= 1.273244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532427 14.488064
2 1.172973 31.918228
3 1.273237 34.646531
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.399295504224767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9597 %
Double Excitation Contribution : 4.0403 %
||T1||/||T2|| : 4.8734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.976753 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040510 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057435 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081682 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.101100 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3895 %
Double Excitation Contribution : 99.6105 %
||T1||/||T2|| : 0.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.057080 |
| 1 3 | 2 1 | 26 | | 0.013180 |
| 5 7 | 2 1 | 56 | | -0.017460 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.529905 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.204618 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.792736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.012482
Printed all double excitations greater than 0.199610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4504 %
Double Excitation Contribution : 31.5496 %
||T1||/||T2|| : 1.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.194619 |
| 5 7 | 2 1 | 56 | | 0.788955 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.260082 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.405837 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.188262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.165470
Printed all double excitations greater than 0.112338
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= 1.172973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532143 14.480341
2 1.179067 32.084036
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= 1.179067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532159 14.480772
2 1.178708 32.074263
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= 1.178708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532157 14.480739
2 1.178728 32.074822
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.493804059875487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9946 %
Double Excitation Contribution : 4.0054 %
||T1||/||T2|| : 4.8955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.976934 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040354 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057206 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081022 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.100447 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4032 %
Double Excitation Contribution : 99.5968 %
||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 | 25 | | 0.057532 |
| 1 3 | 2 1 | 26 | | 0.013473 |
| 5 7 | 2 1 | 56 | | -0.019114 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.526860 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.207907 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.793506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.012700
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= 0.532157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530799 14.443783
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530796 14.443702
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 -197.141735841266154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1785 %
Double Excitation Contribution : 3.8215 %
||T1||/||T2|| : 5.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.977887 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039472 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055934 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.077601 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.097028 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.039501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039097
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.294659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5137618925 13.9801722484
2 1.1398606017 31.0171847797
3 1.1789864911 32.0818543868
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.158770232517952
@@ 3 2 -196.532671523246449
@@ 3 3 -196.493545633917961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7518 %
Double Excitation Contribution (+/-): 0.3403 % / 0.9079 %
||T1||/||T2|| : 8.8948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.988168 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041504 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.047235 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1358 %
Double Excitation Contribution (+/-): 70.5910 % / 29.2732 %
||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 | 25 | | 0.029102 |
| 3 1 | 1 3 | 15 | | 0.020811 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.214036 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.387152 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.826879 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.273120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.007371
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7943 %
Double Excitation Contribution (+/-): 26.0825 % / 63.1232 %
||T1||/||T2|| : 0.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.263512 |
| 5 7 | 2 1 | 56 | | -0.178020 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.267631 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.575696 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.501232 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.434087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.065709
Printed all double excitations greater than 0.188898
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= 1.178986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513403 13.970412
2 1.146346 31.193657
3 1.185256 32.252466
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= 1.185256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513425 13.971012
2 1.146007 31.184430
3 1.184929 32.243553
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= 1.184929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513424 13.970966
2 1.146024 31.184912
3 1.184944 32.243973
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 -196.487587898012094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.3363 % / 0.8983 %
||T1||/||T2|| : 8.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.988241 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041126 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.046854 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1564 %
Double Excitation Contribution (+/-): 69.5747 % / 30.2688 %
||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 | 25 | | 0.032044 |
| 3 1 | 1 3 | 15 | | 0.021515 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.216760 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.394269 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.820751 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.277989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.007910
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3373 %
Double Excitation Contribution (+/-): 26.5627 % / 61.1000 %
||T1||/||T2|| : 0.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.272603 |
| 5 7 | 2 1 | 56 | | -0.200932 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.263178 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.567806 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.505715 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.425572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.070249
Printed all double excitations greater than 0.187257
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= 1.146024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513311 13.967895
2 1.148106 31.241564
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= 1.148106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513321 13.968182
2 1.147996 31.238570
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= 1.147996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513321 13.968167
2 1.148002 31.238729
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 -196.524529932085841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7700 %
Double Excitation Contribution (+/-): 0.3350 % / 0.8950 %
||T1||/||T2|| : 8.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.988265 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041002 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.046728 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1636 %
Double Excitation Contribution (+/-): 69.2291 % / 30.6072 %
||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 | 25 | | 0.033052 |
| 3 1 | 1 3 | 15 | | 0.021674 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.217660 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.396690 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.818664 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.279620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.008091
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= 0.513321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511905 13.929657
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511901 13.929527
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 -197.160631416806325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8279 %
Double Excitation Contribution (+/-): 0.3183 % / 0.8538 %
||T1||/||T2|| : 9.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.988579 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.039389 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.045089 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021653
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.368606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8851220098 24.0853950805
2 0.8894826828 24.2040550301
3 1.1517214672 31.3399353474
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.787410115217796
@@ 4 2 -196.783049442171972
@@ 4 3 -196.520810657762468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0918 %
Double Excitation Contribution : 2.9082 %
||T1||/||T2|| : 5.7780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.694541 |
| 7 6 | 1 1 | 30 | | 0.694541 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049885 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049885 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049885 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7467 %
Double Excitation Contribution : 3.2533 %
||T1||/||T2|| : 5.4533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693846 |
| 7 6 | 1 1 | 30 | | 0.693846 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.051247 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059327 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.051247 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1934 %
Double Excitation Contribution : 99.8066 %
||T1||/||T2|| : 0.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.030047 |
| 3 2 | 1 1 | 10 | | -0.030047 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.831818 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.364702 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.364702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.008796
Printed all double excitations greater than 0.199806
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= 1.151721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884880 24.078802
2 0.889280 24.198539
3 1.163592 31.662961
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= 1.163592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884891 24.079106
2 0.889289 24.198789
3 1.162984 31.646395
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= 1.162984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884890 24.079085
2 0.889288 24.198771
3 1.163016 31.647269
Converged root to diff. -0.000032 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.509516344874640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1205 %
Double Excitation Contribution : 2.8795 %
||T1||/||T2|| : 5.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.694641 |
| 7 6 | 1 1 | 30 | | 0.694641 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049479 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049479 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049479 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution : 3.2197 %
||T1||/||T2|| : 5.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693966 |
| 7 6 | 1 1 | 30 | | 0.693966 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050869 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.058906 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050869 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.058906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2079 %
Double Excitation Contribution : 99.7921 %
||T1||/||T2|| : 0.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.031287 |
| 3 2 | 1 1 | 10 | | -0.031287 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.830470 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.365932 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.365932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.009118
Printed all double excitations greater than 0.199792
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= 0.889288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884635 24.072145
2 0.889076 24.192989
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= 0.889076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884635 24.072139
2 0.889076 24.192984
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 -196.783456296298482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution : 2.8464 %
||T1||/||T2|| : 5.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.694759 |
| 7 6 | 1 1 | 30 | | 0.694759 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049011 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049011 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049011 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8186 %
Double Excitation Contribution : 3.1814 %
||T1||/||T2|| : 5.5166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.694103 |
| 7 6 | 1 1 | 30 | | 0.694103 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050428 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.058423 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050428 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.058423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035673
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.884635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.884630 24.072011
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 -196.787901980812478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1536 %
Double Excitation Contribution : 2.8464 %
||T1||/||T2|| : 5.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.694759 |
| 7 6 | 1 1 | 30 | | 0.694759 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049011 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049011 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049011 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033743
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.431223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8624023375 23.4671613490
2 0.8854984602 24.0956388182
3 1.2157822263 33.0831172763
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.810129787496464
@@ 4 2 -196.787033664769979
@@ 4 3 -196.456749898656739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1750 %
Double Excitation Contribution (+/-): 0.1906 % / 0.6344 %
||T1||/||T2|| : 10.9644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.700707 |
| 7 6 | 1 1 | 30 | | 0.700707 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018971 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024105 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018971 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0492 %
Double Excitation Contribution (+/-): 0.1980 % / 0.7528 %
||T1||/||T2|| : 10.2068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701605 |
| 7 6 | 1 1 | 30 | | -0.701606 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028975 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3075 %
Double Excitation Contribution (+/-): 0.0151 % / 99.6774 %
||T1||/||T2|| : 0.0555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.037242 |
| 3 2 | 1 1 | 10 | | 0.037231 |
| 6 7 | 1 1 | 37 | | -0.011443 |
| 7 6 | 1 1 | 30 | | -0.011446 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.444034 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.536438 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.536399 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.444033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.011091
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= 1.215782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862125 23.459625
2 0.885267 24.089328
3 1.111518 30.245940
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= 1.111518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862005 23.456346
2 0.885163 24.086518
3 1.117226 30.401263
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= 1.117226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862016 23.456641
2 0.885174 24.086808
3 1.116923 30.393020
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= 1.116923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862015 23.456625
2 0.885173 24.086793
3 1.116939 30.393458
Converged root to diff. -0.000016 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.555593059310951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1874 %
Double Excitation Contribution (+/-): 0.1883 % / 0.6243 %
||T1||/||T2|| : 11.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.700748 |
| 7 6 | 1 1 | 30 | | 0.700748 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018688 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023778 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018688 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0648 %
Double Excitation Contribution (+/-): 0.1954 % / 0.7397 %
||T1||/||T2|| : 10.2923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701659 |
| 7 6 | 1 1 | 30 | | -0.701659 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028631 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0849 %
Double Excitation Contribution (+/-): 0.2583 % / 99.6568 %
||T1||/||T2|| : 0.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.018345 |
| 3 2 | 1 1 | 10 | | 0.018345 |
| 6 7 | 1 1 | 37 | | -0.008566 |
| 7 6 | 1 1 | 30 | | 0.008566 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.840543 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.360251 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.360251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.005828
Printed all double excitations greater than 0.199915
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= 0.885173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.861780 23.450239
2 0.884974 24.081364
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= 0.884974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.861780 23.450230
2 0.884974 24.081355
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 -196.787558592542126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1950 %
Double Excitation Contribution (+/-): 0.1870 % / 0.6180 %
||T1||/||T2|| : 11.1004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.700773 |
| 7 6 | 1 1 | 30 | | 0.700773 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018513 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023572 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018513 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0743 %
Double Excitation Contribution (+/-): 0.1939 % / 0.7318 %
||T1||/||T2|| : 10.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701691 |
| 7 6 | 1 1 | 30 | | -0.701691 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028411 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.861780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.861759 23.449659
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 -196.810772981467267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1956 %
Double Excitation Contribution (+/-): 0.1868 % / 0.6176 %
||T1||/||T2|| : 11.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.700775 |
| 7 6 | 1 1 | 30 | | 0.700775 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018505 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023561 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018505 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.233089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5810345327 15.8107539083
2 0.6170270447 16.7901599823
3 1.2061297174 32.8204591479
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.091497592294473
@@ 5 2 -197.055505080245155
@@ 5 3 -196.466402407559400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8108 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 | 83 | | 0.694889 |
| 3 7 | 1 1 | 90 | | -0.694889 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040477 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041579 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066791 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041579 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040477 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.066791 |
+=============================================================================+
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 : 16.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5215 %
Double Excitation Contribution : 3.4785 %
||T1||/||T2|| : 5.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.693471 |
| 3 7 | 1 1 | 90 | | 0.693471 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.047078 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041390 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066308 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.041390 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.047078 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.066308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196491
Printed all double excitations greater than 0.037302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9780 %
Double Excitation Contribution : 86.0220 %
||T1||/||T2|| : 0.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | 0.131229 |
| 5 1 | 1 3 | 29 | | -0.345716 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.616951 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.616951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.074774
Printed all double excitations greater than 0.185496
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= 1.206130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580987 15.809447
2 0.616970 16.788609
3 1.207587 32.860110
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= 1.207587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580990 15.809533
2 0.616970 16.788602
3 1.207509 32.858002
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.465022733018657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8036 %
Double Excitation Contribution : 3.1964 %
||T1||/||T2|| : 5.5032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.694907 |
| 3 7 | 1 1 | 90 | | -0.694907 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040416 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041551 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066721 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041551 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040416 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.066721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.035757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5270 %
Double Excitation Contribution : 3.4730 %
||T1||/||T2|| : 5.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.693491 |
| 3 7 | 1 1 | 90 | | 0.693491 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.047000 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041362 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066231 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.041362 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.047000 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.066231 |
+=============================================================================+
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 : 32.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0986 %
Double Excitation Contribution : 84.9014 %
||T1||/||T2|| : 0.4217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | 0.132320 |
| 5 1 | 1 3 | 29 | | -0.360723 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.612782 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.612782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.077714
Printed all double excitations greater than 0.184284
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= 0.616970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580108 15.785534
2 0.615945 16.760703
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= 0.615945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580106 15.785494
2 0.615943 16.760656
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 -197.056589340233984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8965 %
Double Excitation Contribution : 3.1035 %
||T1||/||T2|| : 5.5876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.695241 |
| 3 7 | 1 1 | 90 | | -0.695241 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039053 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041020 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.065255 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041020 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039053 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6377 %
Double Excitation Contribution : 3.3623 %
||T1||/||T2|| : 5.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.693888 |
| 3 7 | 1 1 | 90 | | 0.693888 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.045492 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040761 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.064646 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.040761 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.045492 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.064646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.036673
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580067 15.784440
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 -197.092464626251541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9010 %
Double Excitation Contribution : 3.0990 %
||T1||/||T2|| : 5.5918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.695257 |
| 3 7 | 1 1 | 90 | | -0.695257 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038998 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040990 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.065192 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040990 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038998 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035208
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.189824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5384126674 14.6509539572
2 0.5661376945 15.4053903211
3 1.1890644408 32.3560893482
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.134119457547285
@@ 5 2 -197.106394430474666
@@ 5 3 -196.483467684213082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1717 %
Double Excitation Contribution (+/-): 0.2489 % / 0.5794 %
||T1||/||T2|| : 10.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.699917 |
| 3 7 | 1 1 | 90 | | 0.699917 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.019317 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020115 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025887 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020115 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025887 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.019317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0776 %
Double Excitation Contribution (+/-): 0.2193 % / 0.7032 %
||T1||/||T2|| : 10.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.702485 |
| 3 7 | 1 1 | 90 | | 0.702485 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.024701 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026266 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.024701 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026266 |
+=============================================================================+
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 : 32.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3784 %
Double Excitation Contribution (+/-): 0.4272 % / 7.1945 %
||T1||/||T2|| : 3.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 71 | | 0.226562 |
| 5 1 | 1 3 | 29 | | 0.914734 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.173995 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.173995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192227
Printed all double excitations greater than 0.055215
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= 1.189064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538410 14.650886
2 0.566135 15.405323
3 1.189065 32.356098
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.483467357263720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1717 %
Double Excitation Contribution (+/-): 0.2489 % / 0.5794 %
||T1||/||T2|| : 10.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.699917 |
| 3 7 | 1 1 | 90 | | 0.699917 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.019317 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020115 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025887 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020115 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025887 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.019317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0776 %
Double Excitation Contribution (+/-): 0.2193 % / 0.7032 %
||T1||/||T2|| : 10.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.702485 |
| 3 7 | 1 1 | 90 | | 0.702485 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.024701 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026266 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.024701 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026266 |
+=============================================================================+
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 : 32.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3784 %
Double Excitation Contribution (+/-): 0.4272 % / 7.1945 %
||T1||/||T2|| : 3.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 71 | | 0.226562 |
| 5 1 | 1 3 | 29 | | 0.914734 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.173995 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.173995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192227
Printed all double excitations greater than 0.055215
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= 0.566135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537320 14.621210
2 0.565127 15.377896
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= 0.565127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537317 14.621150
2 0.565125 15.377836
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 -197.107407044039633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1983 %
Double Excitation Contribution (+/-): 0.2405 % / 0.5612 %
||T1||/||T2|| : 11.1233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.700008 |
| 3 7 | 1 1 | 90 | | 0.700008 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.018667 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019462 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025200 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019462 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025200 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.018667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.2123 % / 0.6808 %
||T1||/||T2|| : 10.5344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.702590 |
| 3 7 | 1 1 | 90 | | 0.702590 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.023983 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.025549 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.023983 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018900
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537283 14.620218
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 -197.135248987785957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1992 %
Double Excitation Contribution (+/-): 0.2402 % / 0.5606 %
||T1||/||T2|| : 11.1300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.700012 |
| 3 7 | 1 1 | 90 | | 0.700012 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.018648 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019441 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025177 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019441 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025177 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.018648 |
+=============================================================================+
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: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.393475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5581588784 15.1882756911
2 0.6830985508 18.5880571192
3 1.1681347587 31.7865637291
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.114373246558159
@@ 6 2 -196.989433574181305
@@ 6 3 -196.504397366245996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7258 %
Double Excitation Contribution : 3.2742 %
||T1||/||T2|| : 5.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.967756 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.038742 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.038147 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.082232 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0377 %
Double Excitation Contribution : 3.9623 %
||T1||/||T2|| : 4.9232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.963647 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040511 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.095464 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.074012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195998
Printed all double excitations greater than 0.039811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2333 %
Double Excitation Contribution : 99.7667 %
||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 2 | 46 | | 0.032421 |
| 5 2 | 1 1 | 22 | | 0.034059 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.587282 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.762041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.009660
Printed all double excitations greater than 0.199767
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= 1.168135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557703 15.175859
2 0.682650 18.575851
3 1.184663 32.236328
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= 1.184663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557732 15.176648
2 0.682678 18.576615
3 1.183549 32.205994
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= 1.183549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557729 15.176581
2 0.682675 18.576543
3 1.183620 32.207948
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.488911763799194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7679 %
Double Excitation Contribution : 3.2321 %
||T1||/||T2|| : 5.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.967911 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.038442 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037914 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.081291 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.060424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1078 %
Double Excitation Contribution : 3.8922 %
||T1||/||T2|| : 4.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.963937 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040183 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.094373 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.072929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2079 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 2 | 46 | | 0.036048 |
| 5 2 | 1 1 | 22 | | 0.041310 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.602724 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.748893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.011272
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= 0.682675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556974 15.156033
2 0.681919 18.555967
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= 0.681919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556973 15.156001
2 0.681918 18.555932
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 -196.990614155250483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8480 %
Double Excitation Contribution : 3.1520 %
||T1||/||T2|| : 5.5431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.968208 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037854 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037452 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079521 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.058767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2367 %
Double Excitation Contribution : 3.7633 %
||T1||/||T2|| : 5.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.964467 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.039541 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.092329 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.070930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038798
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556825 15.151979
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556825 15.151973
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 -197.115707353743403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8645 %
Double Excitation Contribution : 3.1355 %
||T1||/||T2|| : 5.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.968285 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037727 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037346 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079167 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.058438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035415
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.387096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5379672340 14.6388330954
2 0.6741210175 18.3437660114
3 1.1482529773 31.2455529350
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.134564891032994
@@ 6 2 -196.998411107477807
@@ 6 3 -196.524279147706324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0278 %
Double Excitation Contribution (+/-): 0.2574 % / 0.7148 %
||T1||/||T2|| : 10.0926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.987447 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019980 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037401 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024382 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8328 %
Double Excitation Contribution (+/-): 0.2921 % / 0.8751 %
||T1||/||T2|| : 9.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.986786 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021904 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.043087 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030090 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.038188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2522 %
Double Excitation Contribution (+/-): 5.7161 % / 94.0317 %
||T1||/||T2|| : 0.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.032709 |
| 1 6 | 3 1 | 55 | | 0.010163 |
| 2 5 | 1 2 | 46 | | -0.029886 |
| 4 7 | 1 1 | 66 | | 0.010163 |
| 5 2 | 1 1 | 22 | | 0.015717 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.404462 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.308833 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.233047 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.791377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.010044
Printed all double excitations greater than 0.199748
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= 1.148253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537462 14.625083
2 0.673588 18.329251
3 1.165174 31.706010
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= 1.165174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537493 14.625936
2 0.673620 18.330132
3 1.164069 31.675923
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= 1.164069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537490 14.625840
2 0.673616 18.330018
3 1.164141 31.677896
Converged root to diff. -0.000073 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.508390825444309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.2538 % / 0.7046 %
||T1||/||T2|| : 10.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.987494 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019826 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.036926 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023941 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8561 %
Double Excitation Contribution (+/-): 0.2859 % / 0.8581 %
||T1||/||T2|| : 9.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.986871 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021697 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.042511 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029547 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.037626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2771 %
Double Excitation Contribution (+/-): 6.6153 % / 93.1077 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.029659 |
| 2 5 | 1 2 | 46 | | -0.034152 |
| 5 2 | 1 1 | 22 | | 0.020628 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.382686 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.326342 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.250774 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.788422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.010527
Printed all double excitations greater than 0.199723
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= 0.673616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536711 14.604655
2 0.672783 18.307361
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= 0.672783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536709 14.604603
2 0.672781 18.307297
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 -196.999751324805970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0656 %
Double Excitation Contribution (+/-): 0.2475 % / 0.6869 %
||T1||/||T2|| : 10.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.987580 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019545 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.036111 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023209 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8952 %
Double Excitation Contribution (+/-): 0.2755 % / 0.8293 %
||T1||/||T2|| : 9.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.987016 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021331 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.041519 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028619 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.036661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021022
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536540 14.600002
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536540 14.599992
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 -197.135992261068822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0712 %
Double Excitation Contribution (+/-): 0.2460 % / 0.6828 %
||T1||/||T2|| : 10.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.987604 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019478 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.035925 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023045 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019275
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.393475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5581588784 15.1882756911
2 0.6830985508 18.5880571192
3 1.1681347587 31.7865637291
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.114373246558159
@@ 7 2 -196.989433574181305
@@ 7 3 -196.504397366245996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7258 %
Double Excitation Contribution : 3.2742 %
||T1||/||T2|| : 5.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.967756 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.038742 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061322 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.082232 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.038147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0377 %
Double Excitation Contribution : 3.9623 %
||T1||/||T2|| : 4.9232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.963647 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040511 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.074012 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.095464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195998
Printed all double excitations greater than 0.039811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2333 %
Double Excitation Contribution : 99.7667 %
||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 2 | 46 | | 0.032421 |
| 5 3 | 1 1 | 25 | | 0.034059 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.587282 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.762041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.009660
Printed all double excitations greater than 0.199767
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= 1.168135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557703 15.175859
2 0.682650 18.575851
3 1.184663 32.236328
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= 1.184663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557732 15.176648
2 0.682678 18.576615
3 1.183549 32.205994
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= 1.183549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557729 15.176581
2 0.682675 18.576543
3 1.183620 32.207948
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.488911763799194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7679 %
Double Excitation Contribution : 3.2321 %
||T1||/||T2|| : 5.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.967911 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.038442 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.060424 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.081291 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1078 %
Double Excitation Contribution : 3.8922 %
||T1||/||T2|| : 4.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.963937 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040183 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.072929 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.094373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2079 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 2 | 46 | | 0.036048 |
| 5 3 | 1 1 | 25 | | 0.041310 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.602724 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.748893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.011272
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= 0.682675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556974 15.156033
2 0.681919 18.555967
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= 0.681919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556973 15.156001
2 0.681918 18.555932
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 -196.990614155250512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8480 %
Double Excitation Contribution : 3.1520 %
||T1||/||T2|| : 5.5431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.968208 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037854 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.058767 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079521 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2367 %
Double Excitation Contribution : 3.7633 %
||T1||/||T2|| : 5.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.964467 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.039541 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.070930 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.092329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038798
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556825 15.151979
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556825 15.151973
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 -197.115707353743403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8645 %
Double Excitation Contribution : 3.1355 %
||T1||/||T2|| : 5.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.968285 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037727 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.058438 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079167 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035415
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.387096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5379672340 14.6388330954
2 0.6741210175 18.3437660114
3 1.1482529773 31.2455529350
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.134564891033023
@@ 7 2 -196.998411107477807
@@ 7 3 -196.524279147706324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0278 %
Double Excitation Contribution (+/-): 0.2574 % / 0.7148 %
||T1||/||T2|| : 10.0926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.987447 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024382 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031627 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037401 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8328 %
Double Excitation Contribution (+/-): 0.2921 % / 0.8751 %
||T1||/||T2|| : 9.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.986786 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030090 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021904 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.038188 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.043087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2522 %
Double Excitation Contribution (+/-): 5.7161 % / 94.0317 %
||T1||/||T2|| : 0.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.032709 |
| 1 7 | 3 1 | 58 | | -0.010163 |
| 3 5 | 1 2 | 46 | | -0.029886 |
| 4 6 | 1 1 | 53 | | 0.010163 |
| 5 3 | 1 1 | 25 | | 0.015717 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.233047 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.404462 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.308833 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.791377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.010044
Printed all double excitations greater than 0.199748
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= 1.148253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537462 14.625083
2 0.673588 18.329251
3 1.165174 31.706010
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= 1.165174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537493 14.625936
2 0.673620 18.330132
3 1.164069 31.675923
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= 1.164069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537490 14.625840
2 0.673616 18.330018
3 1.164141 31.677896
Converged root to diff. -0.000073 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.508390825444309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.2538 % / 0.7046 %
||T1||/||T2|| : 10.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.987494 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023941 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031167 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.036926 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8561 %
Double Excitation Contribution (+/-): 0.2859 % / 0.8581 %
||T1||/||T2|| : 9.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.986871 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029547 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021697 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.037626 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.042511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2771 %
Double Excitation Contribution (+/-): 6.6153 % / 93.1077 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.029659 |
| 3 5 | 1 2 | 46 | | -0.034152 |
| 5 3 | 1 1 | 25 | | 0.020628 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.250774 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.382686 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.326342 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.788422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.010527
Printed all double excitations greater than 0.199723
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= 0.673616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536711 14.604655
2 0.672783 18.307361
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= 0.672783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536709 14.604603
2 0.672781 18.307297
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 -196.999751324805999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0656 %
Double Excitation Contribution (+/-): 0.2475 % / 0.6869 %
||T1||/||T2|| : 10.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.987580 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023209 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030379 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.036111 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8952 %
Double Excitation Contribution (+/-): 0.2755 % / 0.8293 %
||T1||/||T2|| : 9.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.987016 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028619 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021331 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.036661 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.041519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021022
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536540 14.600002
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536540 14.599992
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 -197.135992261068822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0712 %
Double Excitation Contribution (+/-): 0.2460 % / 0.6828 %
||T1||/||T2|| : 10.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.987604 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023045 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030201 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.035925 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019275
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.418514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5814214787 15.8212832461
2 0.5860229643 15.9464960374
3 1.1580922403 31.5132929027
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.091110646239400
@@ 8 2 -197.086509160686091
@@ 8 3 -196.514439884635976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7605 %
Double Excitation Contribution : 3.2395 %
||T1||/||T2|| : 5.4653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694751 |
| 3 6 | 1 1 | 30 | | 0.694752 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049957 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.058476 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.049957 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.058476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.035997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8945 %
Double Excitation Contribution : 3.1055 %
||T1||/||T2|| : 5.5858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.695133 |
| 3 6 | 1 1 | 30 | | 0.695132 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047328 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.058464 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.047328 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.058465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0073 %
Double Excitation Contribution : 99.9927 %
||T1||/||T2|| : 0.0085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.004999 |
| 2 7 | 3 1 | 39 | | -0.003006 |
| 3 6 | 2 1 | 31 | | 0.005000 |
| 3 6 | 3 1 | 32 | | -0.003008 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.668361 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.668071 |
+=============================================================================+
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= 1.158092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580895 15.806961
2 0.585480 15.931727
3 1.177109 32.030760
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= 1.177109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580928 15.807852
2 0.585514 15.932645
3 1.175835 31.996086
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= 1.175835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580925 15.807779
2 0.585511 15.932569
3 1.175921 31.998425
Converged root to diff. -0.000086 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.496611617440209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8094 %
Double Excitation Contribution : 3.1906 %
||T1||/||T2|| : 5.5084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694927 |
| 3 6 | 1 1 | 30 | | 0.694927 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049209 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.057720 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.049209 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.057720 |
+=============================================================================+
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 : 15.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9417 %
Double Excitation Contribution : 3.0583 %
||T1||/||T2|| : 5.6301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.695302 |
| 3 6 | 1 1 | 30 | | 0.695301 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.046590 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.057697 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.046590 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.057698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9984 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 | 38 | | 0.005093 |
| 2 7 | 3 1 | 39 | | -0.003021 |
| 3 6 | 2 1 | 31 | | 0.005094 |
| 3 6 | 3 1 | 32 | | -0.003022 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.667721 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.667367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
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= 0.585511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580071 15.784543
2 0.584628 15.908543
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= 0.584628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580070 15.784509
2 0.584627 15.908507
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 -197.087905222122743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9006 %
Double Excitation Contribution : 3.0994 %
||T1||/||T2|| : 5.5914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695255 |
| 3 6 | 1 1 | 30 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047851 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056334 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.047851 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.056334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0297 %
Double Excitation Contribution : 2.9703 %
||T1||/||T2|| : 5.7155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.695618 |
| 3 6 | 1 1 | 30 | | 0.695618 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.045254 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056293 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045254 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.056293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034469
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580064 15.784333
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 -197.092468547023117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9006 %
Double Excitation Contribution : 3.0994 %
||T1||/||T2|| : 5.5914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695255 |
| 3 6 | 1 1 | 30 | | 0.695255 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047851 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056334 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.047851 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.056334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035210
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.405178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5666233598 15.4186059453
2 0.5884899084 16.0136250007
3 1.1486328699 31.2558903387
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.105908765206266
@@ 8 2 -197.084042216602967
@@ 8 3 -196.523899255096694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0642 %
Double Excitation Contribution (+/-): 0.2224 % / 0.7134 %
||T1||/||T2|| : 10.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702438 |
| 3 6 | 1 1 | 30 | | 0.702438 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024186 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027439 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024186 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9915 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7679 %
||T1||/||T2|| : 9.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702636 |
| 3 6 | 1 1 | 30 | | -0.702636 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025448 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.027559 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025448 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0031 %
Double Excitation Contribution (+/-): 0.0567 % / 99.9402 %
||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 | 37 | | 0.002317 |
| 2 7 | 2 1 | 38 | | 0.001737 |
| 2 7 | 3 1 | 39 | | -0.001527 |
| 3 6 | 1 1 | 30 | | 0.002317 |
| 3 6 | 2 1 | 31 | | 0.001737 |
| 3 6 | 3 1 | 32 | | -0.001527 |
| 6 3 | 1 1 | 17 | | -0.002117 |
| 7 2 | 1 1 | 10 | | -0.002117 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.694241 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.694241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.001108
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= 1.148633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566054 15.403120
2 0.587946 15.998838
3 1.166871 31.752186
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= 1.166871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566089 15.404078
2 0.587980 15.999746
3 1.165679 31.719750
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= 1.165679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566086 15.403974
2 0.587976 15.999642
3 1.165758 31.721881
Converged root to diff. -0.000078 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.506774404433997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0789 %
Double Excitation Contribution (+/-): 0.2189 % / 0.7022 %
||T1||/||T2|| : 10.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702490 |
| 3 6 | 1 1 | 30 | | 0.702490 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023822 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027074 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023822 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0076 %
Double Excitation Contribution (+/-): 0.2367 % / 0.7557 %
||T1||/||T2|| : 9.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702693 |
| 3 6 | 1 1 | 30 | | -0.702693 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025067 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.027180 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025067 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027180 |
+=============================================================================+
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 : 31.7219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0034 %
Double Excitation Contribution (+/-): 0.0592 % / 99.9374 %
||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 | 37 | | 0.002460 |
| 2 7 | 2 1 | 38 | | 0.001801 |
| 2 7 | 3 1 | 39 | | -0.001544 |
| 3 6 | 1 1 | 30 | | 0.002460 |
| 3 6 | 2 1 | 31 | | 0.001801 |
| 3 6 | 3 1 | 32 | | -0.001544 |
| 6 3 | 1 1 | 17 | | -0.002217 |
| 7 2 | 1 1 | 10 | | -0.002217 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.693690 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.693690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.001158
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= 0.587976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565155 15.378656
2 0.587090 15.975531
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= 0.587090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565153 15.378603
2 0.587088 15.975477
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 -197.085444123915693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1061 %
Double Excitation Contribution (+/-): 0.2125 % / 0.6814 %
||T1||/||T2|| : 10.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702587 |
| 3 6 | 1 1 | 30 | | 0.702587 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023165 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026409 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023165 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0373 %
Double Excitation Contribution (+/-): 0.2296 % / 0.7331 %
||T1||/||T2|| : 10.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702799 |
| 3 6 | 1 1 | 30 | | -0.702799 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.024378 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.026496 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024378 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019623
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.565153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565128 15.377917
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 -197.107404044341621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.2123 % / 0.6808 %
||T1||/||T2|| : 10.5344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702590 |
| 3 6 | 1 1 | 30 | | 0.702590 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023146 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026389 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023146 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026389 |
+=============================================================================+
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: -197.6581873579
Total CC2 energy: -197.6599225080
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8891595 | 24.19526 | 195147.948 | 98.19 |
| ^1Ag | 2 | 1.0093086 | 27.46468 | 221517.624 | 97.46 |
| ^1Ag | 3 | 1.3195085 | 35.90565 | 289598.634 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8258159 | 22.47159 | 181245.641 | 99.44 |
| ^3Ag | 2 | 0.8603668 | 23.41177 | 188828.685 | 99.34 |
| ^3Ag | 3 | 1.2292104 | 33.44852 | 269780.496 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5217192 | 14.19670 | 114504.121 | 96.91 |
| ^1B3u | 2 | 1.2832382 | 34.91869 | 281638.234 | 97.40 |
| ^1B3u | 3 | 1.3041855 | 35.48869 | 286235.632 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5027454 | 13.68040 | 110339.850 | 98.97 |
| ^3B3u | 2 | 1.2326539 | 33.54222 | 270536.248 | 99.25 |
| ^3B3u | 3 | 1.2954393 | 35.25070 | 284316.065 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5217192 | 14.19670 | 114504.121 | 96.91 |
| ^1B2u | 2 | 1.2832382 | 34.91869 | 281638.234 | 97.40 |
| ^1B2u | 3 | 1.3041855 | 35.48869 | 286235.632 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5027454 | 13.68040 | 110339.850 | 98.97 |
| ^3B2u | 2 | 1.2326539 | 33.54222 | 270536.248 | 99.25 |
| ^3B2u | 3 | 1.2954393 | 35.25070 | 284316.065 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8837753 | 24.04875 | 193966.251 | 97.91 |
| ^1B1g | 2 | 0.8891594 | 24.19526 | 195147.928 | 97.73 |
| ^1B1g | 3 | 1.4774724 | 40.20407 | 324267.708 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8603670 | 23.41178 | 188828.718 | 99.34 |
| ^3B1g | 2 | 0.8844763 | 24.06782 | 194120.108 | 99.26 |
| ^3B1g | 3 | 1.4642691 | 39.84479 | 321369.919 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5774760 | 15.71392 | 126741.337 | 97.67 |
| ^1B1u | 2 | 0.6124994 | 16.66696 | 134428.069 | 97.43 |
| ^1B1u | 3 | 1.2252267 | 33.34011 | 268906.175 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5340918 | 14.53338 | 117219.594 | 99.32 |
| ^3B1u | 2 | 0.5616204 | 15.28247 | 123261.429 | 99.25 |
| ^3B1u | 3 | 1.1853076 | 32.25386 | 260144.943 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5539691 | 15.07427 | 121582.155 | 97.62 |
| ^1B2g | 2 | 0.6778728 | 18.44586 | 148775.879 | 97.18 |
| ^1B2g | 3 | 1.4189230 | 38.61086 | 311417.607 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5330940 | 14.50623 | 117000.608 | 99.22 |
| ^3B2g | 2 | 0.6680890 | 18.17963 | 146628.581 | 99.09 |
| ^3B2g | 3 | 1.4002297 | 38.10219 | 307314.885 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5539691 | 15.07427 | 121582.155 | 97.62 |
| ^1B3g | 2 | 0.6778728 | 18.44586 | 148775.879 | 97.18 |
| ^1B3g | 3 | 1.4189230 | 38.61086 | 311417.607 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5330940 | 14.50623 | 117000.608 | 99.22 |
| ^3B3g | 2 | 0.6680890 | 18.17963 | 146628.581 | 99.09 |
| ^3B3g | 3 | 1.4002297 | 38.10219 | 307314.885 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5774765 | 15.71394 | 126741.447 | 97.67 |
| ^1Au | 2 | 0.5817565 | 15.83040 | 127680.794 | 97.73 |
| ^1Au | 3 | 1.7895803 | 48.69696 | 392767.476 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5616191 | 15.28243 | 123261.150 | 99.25 |
| ^3Au | 2 | 0.5838246 | 15.88667 | 128134.683 | 99.20 |
| ^3Au | 3 | 1.7742100 | 48.27871 | 389394.078 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.7707630268
2 ^1Ag -196.6506139395
3 ^1Ag -196.3404140305
1 ^3Ag -196.8341065950
2 ^3Ag -196.7995557043
3 ^3Ag -196.4307121104
1 ^1B3u -197.1382033390
2 ^1B3u -196.3766842804
3 ^1B3u -196.3557369933
1 ^3B3u -197.1571771540
2 ^3B3u -196.4272686512
3 ^3B3u -196.3644831860
1 ^1B2u -197.1382033390
2 ^1B2u -196.3766842804
3 ^1B2u -196.3557369933
1 ^3B2u -197.1571771540
2 ^3B2u -196.4272686512
3 ^3B2u -196.3644831860
1 ^1B1g -196.7761472337
2 ^1B1g -196.7707631162
3 ^1B1g -196.1824501064
1 ^3B1g -196.7995555558
2 ^3B1g -196.7754462084
3 ^3B1g -196.1956534039
1 ^1B1u -197.0824464806
2 ^1B1u -197.0474231530
3 ^1B1u -196.4346958097
1 ^3B1u -197.1258307357
2 ^3B1u -197.0983021096
3 ^3B1u -196.4746149205
1 ^1B2g -197.1059534422
2 ^1B2g -196.9820497183
3 ^1B2g -196.2409994751
1 ^3B2g -197.1268285079
2 ^3B2g -196.9918335309
3 ^3B2g -196.2596928495
1 ^1B3g -197.1059534422
2 ^1B3g -196.9820497183
3 ^1B3g -196.2409994751
1 ^3B3g -197.1268285079
2 ^3B3g -196.9918335309
3 ^3B3g -196.2596928495
1 ^1Au -197.0824459796
2 ^1Au -197.0781659996
3 ^1Au -195.8703421940
1 ^3Au -197.0983033783
2 ^3Au -197.0760979312
3 ^3Au -195.8857125290
Total SCF energy: -197.1454192456
Total RSTAR energy: -197.6599225080
Total CCSD energy: -197.6630674915
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8878414 | 24.15939 | 194858.660 | 97.90 |
| ^1Ag | 2 | 1.0163110 | 27.65523 | 223054.479 | 97.43 |
| ^1Ag | 3 | 1.3205208 | 35.93320 | 289820.809 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8247153 | 22.44164 | 181004.076 | 99.45 |
| ^3Ag | 2 | 0.8597666 | 23.39544 | 188696.948 | 99.32 |
| ^3Ag | 3 | 1.2285903 | 33.43164 | 269644.409 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5284985 | 14.38118 | 115992.018 | 96.96 |
| ^1B3u | 2 | 1.2835155 | 34.92623 | 281699.095 | 96.36 |
| ^1B3u | 3 | 1.3036825 | 35.47501 | 286125.237 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5090168 | 13.85105 | 111716.263 | 99.08 |
| ^3B3u | 2 | 1.2329450 | 33.55014 | 270600.148 | 99.12 |
| ^3B3u | 3 | 1.2946588 | 35.22946 | 284144.771 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5284985 | 14.38118 | 115992.018 | 96.96 |
| ^1B2u | 2 | 1.2835155 | 34.92623 | 281699.095 | 96.36 |
| ^1B2u | 3 | 1.3036825 | 35.47501 | 286125.237 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5090168 | 13.85105 | 111716.263 | 99.08 |
| ^3B2u | 2 | 1.2329450 | 33.55014 | 270600.148 | 99.12 |
| ^3B2u | 3 | 1.2946588 | 35.22946 | 284144.771 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8830244 | 24.02832 | 193801.454 | 97.60 |
| ^1B1g | 2 | 0.8878411 | 24.15939 | 194858.597 | 97.32 |
| ^1B1g | 3 | 1.3686057 | 37.24166 | 300374.228 | 2.35 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8597684 | 23.39549 | 188697.359 | 99.32 |
| ^3B1g | 2 | 0.8832770 | 24.03519 | 193856.883 | 99.22 |
| ^3B1g | 3 | 1.4312230 | 38.94556 | 314117.129 | 33.91 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5782302 | 15.73445 | 126906.868 | 97.40 |
| ^1B1u | 2 | 0.6144642 | 16.72042 | 134859.312 | 97.22 |
| ^1B1u | 3 | 1.2330888 | 33.55405 | 270631.701 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5344137 | 14.54214 | 117290.246 | 99.33 |
| ^3B1u | 2 | 0.5627416 | 15.31298 | 123507.501 | 99.26 |
| ^3B1u | 3 | 1.1898239 | 32.37675 | 261136.156 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5553236 | 15.11113 | 121879.452 | 97.38 |
| ^1B2g | 2 | 0.6802694 | 18.51107 | 149301.876 | 96.99 |
| ^1B2g | 3 | 1.3934746 | 37.91837 | 305832.321 | 53.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5345817 | 14.54671 | 117327.114 | 99.23 |
| ^3B2g | 2 | 0.6703865 | 18.24214 | 147132.829 | 99.12 |
| ^3B2g | 3 | 1.3870963 | 37.74481 | 304432.446 | 74.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5553236 | 15.11113 | 121879.452 | 97.38 |
| ^1B3g | 2 | 0.6802694 | 18.51107 | 149301.876 | 96.99 |
| ^1B3g | 3 | 1.3934746 | 37.91837 | 305832.321 | 53.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5345817 | 14.54671 | 117327.114 | 99.23 |
| ^3B3g | 2 | 0.6703865 | 18.24214 | 147132.829 | 99.12 |
| ^3B3g | 3 | 1.3870963 | 37.74481 | 304432.446 | 74.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5782307 | 15.73446 | 126906.964 | 97.41 |
| ^1Au | 2 | 0.5826398 | 15.85443 | 127874.650 | 97.52 |
| ^1Au | 3 | 1.4185136 | 38.59972 | 311327.752 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5627411 | 15.31297 | 123507.404 | 99.26 |
| ^3Au | 2 | 0.5849134 | 15.91630 | 128373.658 | 99.20 |
| ^3Au | 3 | 1.4051781 | 38.23684 | 308400.951 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.7752261002
2 ^1Ag -196.6467564959
3 ^1Ag -196.3425467114
1 ^3Ag -196.8383522318
2 ^3Ag -196.8033009264
3 ^3Ag -196.4344771529
1 ^1B3u -197.1345689677
2 ^1B3u -196.3795519614
3 ^1B3u -196.3593849733
1 ^3B3u -197.1540507375
2 ^3B3u -196.4301224884
3 ^3B3u -196.3684086420
1 ^1B2u -197.1345689677
2 ^1B2u -196.3795519614
3 ^1B2u -196.3593849733
1 ^3B2u -197.1540507375
2 ^3B2u -196.4301224884
3 ^3B2u -196.3684086420
1 ^1B1g -196.7800430842
2 ^1B1g -196.7752263892
3 ^1B1g -196.2944617953
1 ^3B1g -196.8032990548
2 ^3B1g -196.7797905338
3 ^3B1g -196.2318445306
1 ^1B1u -197.0848372512
2 ^1B1u -197.0486032506
3 ^1B1u -196.4299787207
1 ^3B1u -197.1286538021
2 ^3B1u -197.1003259071
3 ^3B1u -196.4732436066
1 ^1B2g -197.1077438442
2 ^1B2g -196.9827980842
3 ^1B2g -196.2695928921
1 ^3B2g -197.1284858224
2 ^3B2g -196.9926809917
3 ^3B2g -196.2759711931
1 ^1B3g -197.1077438442
2 ^1B3g -196.9827980842
3 ^1B3g -196.2695928921
1 ^3B3g -197.1284858224
2 ^3B3g -196.9926809917
3 ^3B3g -196.2759711931
1 ^1Au -197.0848368114
2 ^1Au -197.0804277100
3 ^1Au -196.2445538668
1 ^3Au -197.1003263455
2 ^3Au -197.0781540634
3 ^3Au -196.2578893551
Total SCF energy: -197.1454192456
Total RSTAR energy: -197.6630674915
Total CC3 energy: -197.6725321250
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8890769 | 24.19301 | 195129.820 | 97.56 |
| ^1Ag | 2 | 1.0160606 | 27.64842 | 222999.534 | 96.82 |
| ^1Ag | 3 | 1.1888743 | 32.35091 | 260927.736 | 1.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8275259 | 22.51812 | 181620.935 | 99.36 |
| ^3Ag | 2 | 0.8617593 | 23.44966 | 189134.294 | 99.20 |
| ^3Ag | 3 | 1.2252844 | 33.34169 | 268918.848 | 67.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5307963 | 14.44370 | 116496.318 | 96.18 |
| ^1B3u | 2 | 1.1787281 | 32.07482 | 258700.905 | 0.40 |
| ^1B3u | 3 | 1.2732366 | 34.64653 | 279443.135 | 68.45 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5119007 | 13.92953 | 112349.218 | 98.83 |
| ^3B3u | 2 | 1.1480022 | 31.23873 | 251957.356 | 0.16 |
| ^3B3u | 3 | 1.1849442 | 32.24397 | 260065.195 | 12.34 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5307963 | 14.44370 | 116496.318 | 96.18 |
| ^1B2u | 2 | 1.1787281 | 32.07482 | 258700.905 | 0.40 |
| ^1B2u | 3 | 1.2732366 | 34.64653 | 279443.135 | 68.45 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5119007 | 13.92953 | 112349.218 | 98.83 |
| ^3B2u | 2 | 1.1480022 | 31.23873 | 251957.356 | 0.16 |
| ^3B2u | 3 | 1.1849442 | 32.24397 | 260065.195 | 12.34 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8846301 | 24.07201 | 194153.873 | 97.15 |
| ^1B1g | 2 | 0.8890758 | 24.19298 | 195129.588 | 96.82 |
| ^1B1g | 3 | 1.1630158 | 31.64727 | 255252.457 | 0.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8617591 | 23.44966 | 189134.269 | 99.20 |
| ^3B1g | 2 | 0.8849735 | 24.08135 | 194229.238 | 99.07 |
| ^3B1g | 3 | 1.1169391 | 30.39346 | 245139.787 | 0.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5800675 | 15.78444 | 127310.099 | 96.90 |
| ^1B1u | 2 | 0.6159428 | 16.76066 | 135183.814 | 96.64 |
| ^1B1u | 3 | 1.2075094 | 32.85800 | 265017.676 | 15.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5372831 | 14.62022 | 117920.017 | 99.20 |
| ^3B1u | 2 | 0.5651251 | 15.37784 | 124030.618 | 99.11 |
| ^3B1u | 3 | 1.1890648 | 32.35610 | 260969.549 | 92.38 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5568248 | 15.15197 | 122208.910 | 96.86 |
| ^1B2g | 2 | 0.6819180 | 18.55593 | 149663.694 | 96.24 |
| ^1B2g | 3 | 1.1836204 | 32.20795 | 259774.640 | 0.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5365399 | 14.59999 | 117756.888 | 99.07 |
| ^3B2g | 2 | 0.6727808 | 18.30730 | 147658.317 | 98.90 |
| ^3B2g | 3 | 1.1641413 | 31.67790 | 255499.480 | 0.28 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5568248 | 15.15197 | 122208.910 | 96.86 |
| ^1B3g | 2 | 0.6819180 | 18.55593 | 149663.694 | 96.24 |
| ^1B3g | 3 | 1.1836204 | 32.20795 | 259774.640 | 0.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5365399 | 14.59999 | 117756.888 | 99.07 |
| ^3B3g | 2 | 0.6727808 | 18.30730 | 147658.317 | 98.90 |
| ^3B3g | 3 | 1.1641413 | 31.67790 | 255499.480 | 0.28 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5800636 | 15.78433 | 127309.239 | 96.90 |
| ^1Au | 2 | 0.5846269 | 15.90851 | 128310.773 | 97.03 |
| ^1Au | 3 | 1.1759205 | 31.99842 | 258084.718 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5651281 | 15.37792 | 124031.276 | 99.11 |
| ^3Au | 2 | 0.5870880 | 15.97548 | 128850.921 | 99.04 |
| ^3Au | 3 | 1.1657577 | 31.72188 | 255854.244 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.7834552375
2 ^1Ag -196.6564714758
3 ^1Ag -196.4836578707
1 ^3Ag -196.8450062472
2 ^3Ag -196.8107728653
3 ^3Ag -196.4472476880
1 ^1B3u -197.1417358413
2 ^1B3u -196.4938040599
3 ^1B3u -196.3992955042
1 ^3B3u -197.1606314168
2 ^3B3u -196.5245299321
3 ^3B3u -196.4875878980
1 ^1B2u -197.1417358413
2 ^1B2u -196.4938040599
3 ^1B2u -196.3992955042
1 ^3B2u -197.1606314168
2 ^3B2u -196.5245299321
3 ^3B2u -196.4875878980
1 ^1B1g -196.7879019808
2 ^1B1g -196.7834562963
3 ^1B1g -196.5095163449
1 ^3B1g -196.8107729815
2 ^3B1g -196.7875585925
3 ^3B1g -196.5555930593
1 ^1B1u -197.0924646263
2 ^1B1u -197.0565893402
3 ^1B1u -196.4650227330
1 ^3B1u -197.1352489878
2 ^3B1u -197.1074070440
3 ^3B1u -196.4834673573
1 ^1B2g -197.1157073537
2 ^1B2g -196.9906141553
3 ^1B2g -196.4889117638
1 ^3B2g -197.1359922611
2 ^3B2g -196.9997513248
3 ^3B2g -196.5083908254
1 ^1B3g -197.1157073537
2 ^1B3g -196.9906141553
3 ^1B3g -196.4889117638
1 ^3B3g -197.1359922611
2 ^3B3g -196.9997513248
3 ^3B3g -196.5083908254
1 ^1Au -197.0924685470
2 ^1Au -197.0879052221
3 ^1Au -196.4966116174
1 ^3Au -197.1074040443
2 ^3Au -197.0854441239
3 ^3Au -196.5067744044
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 31854.454 6309.279
Date and time (Linux) : Wed Oct 9 11:51:07 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 50 minutes 55 seconds
Total wall time used in DALTON: 1 hour 45 minutes 9 seconds
Date and time (Linux) : Wed Oct 9 11:51:07 2019
Host name : nazare079.cluster
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