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BSE-PES/Data/diatomics/F2/TZ/f2_f2-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:10:59 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.45000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.370998 0.000000 1.000000 0.000000
IC 22.370998 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22590.81 MHz ( 0.753548 cm-1)
@ Nuclear repulsion energy : 27.931034482759 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 0.35 seconds
Total CPU time used in HERMIT: 0.37 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
-26.384764 -1.733175 -0.796794
Huckel EHT eigenvalues for symmetry : 2
-0.786131
Huckel EHT eigenvalues for symmetry : 3
-0.786131
Huckel EHT eigenvalues for symmetry : 5
-26.383930 -1.480025 -0.591711
Huckel EHT eigenvalues for symmetry : 6
-0.673869
Huckel EHT eigenvalues for symmetry : 7
-0.673869
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:11:00 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.638780176 1.63D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002357
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.725013658 3.38D-01 -8.62D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001490
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.728890003 6.84D-02 -3.88D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002489
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.729267513 2.22D-02 -3.78D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001979
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.729293968 5.39D-03 -2.65D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002152
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.729295354 5.50D-04 -1.39D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002104
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.729295371 4.99D-05 -1.69D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002107
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.729295371 3.30D-06 -1.48D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002107
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.729295371 4.56D-07 -9.38D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.729295370732 4.56D-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 -26.43837039 -1.71433136 -0.70664497 0.68093862 0.97774384
2.12902229 2.14668808 3.20268931 3.81120937 7.05122156
7.23197362 8.71481241 8.91289789 9.27346488 13.27867771
22.05490847
2 B3u -0.78867963 0.80339598 1.90450499 3.77358063 7.03841768
7.32727706 8.62760826 8.85264454
3 B2u -0.78867963 0.80339598 1.90450499 3.77358063 7.03841768
7.32727706 8.62760826 8.85264454
4 B1g 2.12902229 7.23197362 8.71481241
5 B1u -26.43818412 -1.52573581 0.01095101 0.76748540 1.19448770
2.28570531 3.17875451 3.41077683 4.83421367 7.35208092
7.77443546 8.82213113 9.05370862 10.74328908 14.33207956
22.21565693
6 B2g -0.68565031 0.93899130 2.68029603 3.98510990 7.33676236
7.51668346 8.99298222 9.21677477
7 B3g -0.68565031 0.93899130 2.68029603 3.98510990 7.33676236
7.51668346 8.99298222 9.21677477
8 Au 2.28570531 7.35208092 8.82213113
E(LUMO) : 0.01095101 au (symmetry 5)
- E(HOMO) : -0.68565031 au (symmetry 7)
------------------------------------------
gap : 0.69660132 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.155 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.729295370732
@ Nuclear repulsion: 27.931034482759
@ Electronic energy: -226.660329853490
@ Final gradient norm: 0.000000456037
Date and time (Linux) : Wed Oct 9 10:11:00 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0032 0.0050 0.0335 -0.0004 -0.0000 0.0802
2 F :s -0.0122 0.6684 0.1483 -0.2239 0.0454 -0.0000 0.5023
3 F :s 0.0039 0.0038 -0.0043 -0.5055 0.1100 -0.0000 -0.0557
4 F :s 0.0013 -0.0239 0.0569 2.0730 -0.2422 0.0000 -0.1183
5 F :pz -0.0015 -0.0546 0.6149 -0.0411 -0.1108 0.0000 -0.4394
6 F :pz 0.0004 -0.0185 0.0366 -0.1405 -1.0813 -0.0000 0.0939
7 F :pz 0.0005 0.0080 0.0083 0.2222 0.9669 -0.0000 0.3136
8 F :dxx 0.0009 0.0004 0.0005 -0.0503 0.0089 0.0049 -0.0067
9 F :dyy 0.0009 0.0004 0.0005 -0.0503 0.0089 -0.0049 -0.0067
10 F :dzz 0.0008 0.0013 -0.0032 -0.0517 0.0125 0.0000 -0.0184
11 F :dxx 0.0017 0.0006 0.0005 -0.3570 0.0565 -0.3511 0.1083
12 F :dyy 0.0017 0.0006 0.0005 -0.3570 0.0565 0.3511 0.1083
13 F :dzz 0.0016 0.0085 -0.0222 -0.3781 0.1569 -0.0000 -0.3977
14 F :fxxz 0.0001 0.0018 -0.0035 0.0123 0.0721 0.0044 -0.0049
15 F :fyyz 0.0001 0.0018 -0.0035 0.0123 0.0721 -0.0044 -0.0049
16 F :fzzz 0.0001 0.0002 0.0001 0.0116 0.0694 -0.0000 -0.0046
Orbital 8 9 10 11 12 13
1 F :s 0.6335 -0.1078 0.0904 0.0000 -0.0000 -0.0548
2 F :s 2.9070 -0.4270 0.3498 -0.0000 -0.0000 -0.2109
3 F :s -0.9587 0.1053 -0.1393 -0.0000 0.0000 0.0981
4 F :s 0.7316 -0.0440 0.0927 -0.0000 -0.0000 -0.0529
5 F :pz -0.1079 -2.4177 -0.3081 0.0000 -0.0000 0.1731
6 F :pz 0.2132 3.9644 0.6340 0.0000 -0.0000 -1.9178
7 F :pz -0.0601 0.0978 -0.0552 0.0000 0.0000 0.2769
8 F :dxx -0.1360 0.0182 -0.0301 -0.0119 -0.4081 -0.1968
9 F :dyy -0.1360 0.0182 -0.0301 0.0119 0.4081 -0.1968
10 F :dzz -0.1339 0.0204 -0.0185 0.0000 -0.0000 0.4476
11 F :dxx -0.8389 0.0031 -0.0870 -0.0031 0.1975 0.1852
12 F :dyy -0.8389 0.0031 -0.0870 0.0031 -0.1975 0.1852
13 F :dzz -0.6480 0.1907 -0.1014 0.0000 0.0000 -0.1715
14 F :fxxz -0.0124 -0.2861 0.2267 -0.3525 0.0129 0.2697
15 F :fyyz -0.0124 -0.2861 0.2267 0.3525 -0.0129 0.2697
16 F :fzzz -0.0078 -0.2690 -0.2254 -0.0000 0.0000 0.2819
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6883 -0.2582 0.1601 -2.4385 0.1643 0.0000 0.0536
2 F :px -0.0015 -0.8509 -0.2765 4.0470 -0.0546 0.0000 0.3018
3 F :px -0.0117 0.9016 0.0706 0.2229 -0.0462 -0.0000 -0.0787
4 F :dxz -0.0018 -0.0025 -0.0121 0.0094 0.0725 0.0000 0.7986
5 F :dxz -0.0105 0.0056 0.6611 0.0471 0.0231 -0.0000 -0.3566
6 F :fxxx -0.0006 0.0611 0.0234 -0.2972 -0.1278 -0.1443 -0.0434
7 F :fxyy -0.0006 0.0611 0.0234 -0.2972 -0.1278 0.4329 -0.0434
8 F :fxzz 0.0026 0.0579 0.0081 -0.2765 0.4186 -0.0000 -0.1163
Orbital 8
1 F :px 0.0472
2 F :px 3.1994
3 F :px -0.4178
4 F :dxz -0.1098
5 F :dxz 0.0631
6 F :fxxx -0.5277
7 F :fxyy -0.5277
8 F :fxzz -0.5755
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6883 -0.2582 0.1601 -2.4385 0.1643 0.0000 0.0536
2 F :py -0.0015 -0.8509 -0.2765 4.0470 -0.0546 0.0000 0.3018
3 F :py -0.0117 0.9016 0.0706 0.2229 -0.0462 -0.0000 -0.0787
4 F :dyz -0.0018 -0.0025 -0.0121 0.0094 0.0725 0.0000 0.7986
5 F :dyz -0.0105 0.0056 0.6611 0.0471 0.0231 -0.0000 -0.3566
6 F :fxxy -0.0006 0.0611 0.0234 -0.2972 -0.1278 0.4329 -0.0434
7 F :fyyy -0.0006 0.0611 0.0234 -0.2972 -0.1278 -0.1443 -0.0434
8 F :fyzz 0.0026 0.0579 0.0081 -0.2765 0.4186 -0.0000 -0.1163
Orbital 8
1 F :py 0.0472
2 F :py 3.1994
3 F :py -0.4178
4 F :dyz -0.1098
5 F :dyz 0.0631
6 F :fxxy -0.5277
7 F :fyyy -0.5277
8 F :fyzz -0.5755
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0097 0.0238 0.8162
2 F :dxy 0.7022 0.0061 -0.3950
3 F :fxyz -0.0088 0.7050 -0.0257
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0011 0.0018 0.0426 -0.0757 -0.0000 -0.1164
2 F :s -0.0121 0.7197 -0.1753 -0.0614 -0.4682 -0.0000 -0.4177
3 F :s 0.0040 0.0044 -0.0095 -0.3003 -0.6256 0.0000 -0.2710
4 F :s 0.0005 0.0079 -0.1313 0.9392 4.1991 -0.0000 2.5800
5 F :pz -0.0014 0.0726 0.7298 -0.2422 0.0419 0.0000 -0.8944
6 F :pz 0.0006 -0.0043 -0.0500 -0.6446 0.5980 -0.0000 1.4845
7 F :pz 0.0008 -0.0120 0.2376 0.9891 -1.8663 0.0000 -1.1610
8 F :dxx 0.0009 0.0012 -0.0023 -0.0344 -0.0445 -0.0013 -0.0143
9 F :dyy 0.0009 0.0012 -0.0023 -0.0344 -0.0445 0.0013 -0.0143
10 F :dzz 0.0008 -0.0003 0.0004 -0.0281 -0.0575 -0.0000 -0.0031
11 F :dxx 0.0018 0.0023 -0.0064 -0.1953 -0.4789 0.3591 -0.4859
12 F :dyy 0.0018 0.0023 -0.0064 -0.1953 -0.4789 -0.3591 -0.4859
13 F :dzz 0.0016 -0.0012 0.0018 -0.2382 -0.4704 0.0000 0.3002
14 F :fxxz 0.0001 -0.0001 0.0043 0.0430 -0.0379 0.0019 -0.1120
15 F :fyyz 0.0001 -0.0001 0.0043 0.0430 -0.0379 -0.0019 -0.1120
16 F :fzzz 0.0001 0.0004 0.0048 0.0445 -0.0402 -0.0000 -0.0991
Orbital 8 9 10 11 12
1 F :s -0.6030 0.1566 0.0000 0.1035 0.0000
2 F :s -2.7797 0.8039 0.0000 0.2361 0.0000
3 F :s 1.0702 -0.2440 -0.0000 -0.0861 -0.0000
4 F :s -1.8627 0.4554 -0.0000 -0.3192 0.0000
5 F :pz -0.6624 -2.3797 -0.0000 0.4092 0.0000
6 F :pz 0.9884 3.9438 0.0000 0.5267 -0.0000
7 F :pz 0.5543 0.2447 0.0000 -0.1433 -0.0000
8 F :dxx 0.1432 -0.0174 0.0203 -0.1000 0.4107
9 F :dyy 0.1432 -0.0174 -0.0203 -0.1000 -0.4107
10 F :dzz 0.1323 -0.0425 0.0000 0.1496 -0.0000
11 F :dxx 0.9130 -0.1608 -0.0038 0.0632 -0.2118
12 F :dyy 0.9130 -0.1608 0.0038 0.0632 0.2118
13 F :dzz 0.8014 -0.5286 -0.0000 -0.0042 -0.0000
14 F :fxxz -0.0753 -0.2129 -0.3539 0.0735 0.0202
15 F :fyyz -0.0753 -0.2129 0.3539 0.0735 -0.0202
16 F :fzzz -0.0726 -0.3006 -0.0000 -0.3048 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7410 -0.1841 -0.0534 -2.5091 0.0000 -0.1113 -0.0966
2 F :px -0.0075 -0.9229 0.2341 4.1641 0.0000 -0.2597 3.2111
3 F :px 0.0043 1.2191 -0.2756 0.0524 -0.0000 0.1036 -0.5187
4 F :dxz -0.0003 0.0054 0.0092 0.0004 -0.0000 -0.1750 -0.3761
5 F :dxz 0.0015 0.0178 0.7872 0.0036 0.0000 0.0215 0.2227
6 F :fxxx 0.0004 0.0637 -0.0197 -0.2910 -0.1444 -0.0497 -0.5140
7 F :fxyy 0.0004 0.0637 -0.0197 -0.2910 0.4331 -0.0497 -0.5140
8 F :fxzz 0.0014 0.0649 -0.0005 -0.3086 -0.0000 0.4932 -0.4993
Orbital 8
1 F :px 0.0690
2 F :px -1.5716
3 F :px 0.1194
4 F :dxz -0.7329
5 F :dxz 0.4832
6 F :fxxx 0.2854
7 F :fxyy 0.2854
8 F :fxzz 0.1162
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7410 -0.1841 -0.0534 -2.5091 -0.0000 -0.1113 -0.0966
2 F :py -0.0075 -0.9229 0.2341 4.1641 -0.0000 -0.2597 3.2111
3 F :py 0.0043 1.2191 -0.2756 0.0524 0.0000 0.1036 -0.5187
4 F :dyz -0.0003 0.0054 0.0092 0.0004 0.0000 -0.1750 -0.3761
5 F :dyz 0.0015 0.0178 0.7872 0.0036 -0.0000 0.0215 0.2227
6 F :fxxy 0.0004 0.0637 -0.0197 -0.2910 0.4331 -0.0497 -0.5140
7 F :fyyy 0.0004 0.0637 -0.0197 -0.2910 -0.1444 -0.0497 -0.5140
8 F :fyzz 0.0014 0.0649 -0.0005 -0.3086 -0.0000 0.4932 -0.4993
Orbital 8
1 F :py 0.0690
2 F :py -1.5716
3 F :py 0.1194
4 F :dyz -0.7329
5 F :dyz 0.4832
6 F :fxxy 0.2854
7 F :fyyy 0.2854
8 F :fyzz 0.1162
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0026 -0.0407 -0.8213
2 F :dxy 0.7183 0.0076 0.4236
3 F :fxyz 0.0039 0.7077 -0.0405
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 10:11:00 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.3010398897932305
Iter. 1: Coupled cluster CC2 energy : -199.3010247100683614
Iter. 2: Coupled cluster CC2 energy : -199.3096003539332060
Iter. 3: Coupled cluster CC2 energy : -199.3114800391447261
Iter. 4: Coupled cluster CC2 energy : -199.3114226562598503
Iter. 5: Coupled cluster CC2 energy : -199.3114113659251245
Iter. 6: Coupled cluster CC2 energy : -199.3114218646193478
Iter. 7: Coupled cluster CC2 energy : -199.3114221177973207
Iter. 8: Coupled cluster CC2 energy : -199.3114219080803196
Iter. 9: Coupled cluster CC2 energy : -199.3114219101480273
CC2 energy converged to within 0.10D-07 is -199.311421910148
Final 2-norm of the CC vector function: 1.16531898D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7292953707
Total MP2 energy: -199.3010398898
Total CC2 energy: -199.3114219101
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9383829208 25.5346981932
2 1.0636262402 28.9427422773
3 1.0835803196 29.4857203995
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.373038989374265
@@ 1 2 -198.247795669970571
@@ 1 3 -198.227841590527930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3381 %
Double Excitation Contribution : 11.6619 %
||T1||/||T2|| : 2.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.916969 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.185181 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.203726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.187977
Printed all double excitations greater than 0.068299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2034 %
Double Excitation Contribution : 4.7966 %
||T1||/||T2|| : 4.4551
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 | | 0.903689 |
| 2 2 | 1 1 | 40 | | -0.220690 |
| 3 3 | 1 1 | 47 | | -0.220690 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.081162 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.081401 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.050694 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.048485 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.048485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3094 %
Double Excitation Contribution : 9.6906 %
||T1||/||T2|| : 3.0527
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 | | 0.368599 |
| 2 2 | 1 1 | 40 | | 0.492199 |
| 3 3 | 1 1 | 47 | | 0.492199 |
| 6 6 | 1 1 | 82 | | -0.361989 |
| 7 7 | 1 1 | 89 | | -0.361989 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.097397 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.097397 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.146449 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.146449 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.070768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190063
Printed all double excitations greater than 0.062259
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8584227884 23.3588723088
2 0.9904968740 26.9527909984
3 1.0360582095 28.1925780027
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.452999121783620
@@ 1 2 -198.320925036102778
@@ 1 3 -198.275363700642487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5570 %
Double Excitation Contribution (+/-): 0.2623 % / 1.1807 %
||T1||/||T2|| : 8.2644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.968561 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.057104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7996 %
Double Excitation Contribution (+/-): 0.5353 % / 0.6651 %
||T1||/||T2|| : 9.0721
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 | | 0.267278 |
| 2 2 | 1 1 | 40 | | 0.591168 |
| 3 3 | 1 1 | 47 | | 0.591162 |
| 6 6 | 1 1 | 82 | | 0.304864 |
| 7 7 | 1 1 | 89 | | 0.304854 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.037736 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.037736 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.042816 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.042816 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.022994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9810 %
Double Excitation Contribution (+/-): 0.7751 % / 1.2439 %
||T1||/||T2|| : 6.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.673912 |
| 3 3 | 1 1 | 47 | | -0.673888 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.052971 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.052964 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058738 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.058739 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.033175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028418
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1277964870 3.4775193097
2 0.9349787475 25.4420659260
3 0.9547112760 25.9790153416
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.183625423099926
@@ 2 2 -198.376443162662383
@@ 2 3 -198.356710634118059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5452 %
Double Excitation Contribution : 5.4548 %
||T1||/||T2|| : 4.1632
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 | | 0.966456 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.173520 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.049822 |
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.046865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194469
Printed all double excitations greater than 0.046711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6474 %
Double Excitation Contribution : 9.3526 %
||T1||/||T2|| : 3.1132
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 | | -0.284354 |
| 5 6 | 2 1 | 53 | | 0.903323 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.175567 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.146531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190418
Printed all double excitations greater than 0.061164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3608 %
Double Excitation Contribution : 5.6392 %
||T1||/||T2|| : 4.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.910741 |
| 5 6 | 2 1 | 53 | | 0.332626 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.055266 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.157031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047494
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0856046133 2.3294200234
2 0.9101596994 24.7667052718
3 0.9339590219 25.4143177819
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.225817296821219
@@ 2 2 -198.401262210784608
@@ 2 3 -198.377462888224443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5639 %
Double Excitation Contribution (+/-): 0.3046 % / 1.1315 %
||T1||/||T2|| : 8.2845
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 | | 0.985034 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.072633 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5742 %
Double Excitation Contribution (+/-): 0.4853 % / 0.9405 %
||T1||/||T2|| : 8.3150
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 | | 0.631421 |
| 5 6 | 2 1 | 53 | | 0.757317 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.028016 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.038721 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.039638 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.025945 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.026408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3508 %
Double Excitation Contribution (+/-): 1.8882 % / 2.7610 %
||T1||/||T2|| : 4.5287
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 | | 0.747821 |
| 5 6 | 2 1 | 53 | | -0.611876 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.092941 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.076206 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.079596 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.105896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043124
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1277964870 3.4775193097
2 0.9349787475 25.4420659260
3 0.9547112760 25.9790153416
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.183625423099926
@@ 3 2 -198.376443162662383
@@ 3 3 -198.356710634118059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5452 %
Double Excitation Contribution : 5.4548 %
||T1||/||T2|| : 4.1632
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 | | 0.966456 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.173520 |
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.046865 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.049822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194469
Printed all double excitations greater than 0.046711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6474 %
Double Excitation Contribution : 9.3526 %
||T1||/||T2|| : 3.1132
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 | | -0.284354 |
| 5 7 | 2 1 | 56 | | 0.903323 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.175567 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.146531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190418
Printed all double excitations greater than 0.061164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3608 %
Double Excitation Contribution : 5.6392 %
||T1||/||T2|| : 4.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.910741 |
| 5 7 | 2 1 | 56 | | 0.332626 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.157031 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.055266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047494
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0856046133 2.3294200234
2 0.9101596994 24.7667052718
3 0.9339590219 25.4143177819
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.225817296821219
@@ 3 2 -198.401262210784608
@@ 3 3 -198.377462888224443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5639 %
Double Excitation Contribution (+/-): 0.3046 % / 1.1315 %
||T1||/||T2|| : 8.2845
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 | | 0.985034 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.072633 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5742 %
Double Excitation Contribution (+/-): 0.4853 % / 0.9405 %
||T1||/||T2|| : 8.3150
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 | | 0.631421 |
| 5 7 | 2 1 | 56 | | 0.757317 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.028016 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.038721 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.039638 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.026408 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.025945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3508 %
Double Excitation Contribution (+/-): 1.8882 % / 2.7610 %
||T1||/||T2|| : 4.5287
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 | | 0.747821 |
| 5 7 | 2 1 | 56 | | -0.611876 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.092941 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.076206 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.079596 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.105896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043124
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0615210639 28.8854575173
2 1.0630914694 28.9281904236
3 1.1212114855 30.5097165121
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.249900846228940
@@ 4 2 -198.248330440768910
@@ 4 3 -198.190210424663547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9824 %
Double Excitation Contribution : 7.0176 %
||T1||/||T2|| : 3.6400
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 | | 0.681113 |
| 3 2 | 1 1 | 10 | | -0.681113 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.138291 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.138291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192855
Printed all double excitations greater than 0.052982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2501 %
Double Excitation Contribution : 7.7499 %
||T1||/||T2|| : 3.4501
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 | | 0.677931 |
| 3 2 | 1 1 | 10 | | 0.677931 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.059305 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.059305 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.142586 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.142586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.192094
Printed all double excitations greater than 0.055677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6891 %
Double Excitation Contribution : 6.3109 %
||T1||/||T2|| : 3.8530
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 | | 0.683040 |
| 7 6 | 1 1 | 30 | | -0.683040 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.117436 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.117436 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.062535 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.062535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.193586
Printed all double excitations greater than 0.050243
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0360572616 28.1925522099
2 1.0614510873 28.8835533573
3 1.1067535805 30.1162969041
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.275364648513317
@@ 4 2 -198.249970822820671
@@ 4 3 -198.204668329671932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9811 %
Double Excitation Contribution (+/-): 0.7750 % / 1.2439 %
||T1||/||T2|| : 6.9665
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 | | 0.673896 |
| 3 2 | 1 1 | 10 | | 0.673896 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.052966 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.052966 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.058737 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.058737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9241 %
Double Excitation Contribution (+/-): 1.2145 % / 1.8613 %
||T1||/||T2|| : 5.6135
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 | | -0.695461 |
| 3 2 | 1 1 | 10 | | 0.695461 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.064323 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.064323 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.070714 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.070714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3609 %
Double Excitation Contribution (+/-): 1.5170 % / 2.1221 %
||T1||/||T2|| : 5.1458
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 | | -0.678878 |
| 7 6 | 1 1 | 30 | | -0.678878 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.046791 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.046791 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.059955 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.064781 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.059955 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.064781 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.049326 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.049326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038153
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5154855514 14.0270753940
2 0.9762613429 26.5654224914
3 1.0287798609 27.9945240612
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.795936358740192
@@ 5 2 -198.335160567231270
@@ 5 3 -198.282642049294168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8011 %
Double Excitation Contribution : 3.1989 %
||T1||/||T2|| : 5.5010
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 | | 0.933173 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.080384 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.049607 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.036294 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.036295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8662 %
Double Excitation Contribution : 6.1338 %
||T1||/||T2|| : 3.9119
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 | | 0.684401 |
| 3 7 | 1 1 | 90 | | -0.684404 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.118688 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.118688 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.052665 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.052666 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.068393 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.068394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.193769
Printed all double excitations greater than 0.049533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3390 %
Double Excitation Contribution : 8.6610 %
||T1||/||T2|| : 3.2475
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 | | 0.545285 |
| 3 7 | 1 1 | 90 | | 0.545289 |
| 5 1 | 1 2 | 15 | | -0.369551 |
| 5 1 | 2 3 | 30 | | -0.365489 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.122296 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.122295 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.112967 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059023 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191143
Printed all double excitations greater than 0.058859
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1801015386 4.9008121649
2 0.9173228848 24.9616254641
3 0.9535754551 25.9481080815
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.131320371500749
@@ 5 2 -198.394099025304371
@@ 5 3 -198.357846455062401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5338 %
Double Excitation Contribution (+/-): 0.1179 % / 0.3483 %
||T1||/||T2|| : 14.6117
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 | | 0.987381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.016501 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014331 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.014789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2937 %
Double Excitation Contribution (+/-): 0.7327 % / 0.9737 %
||T1||/||T2|| : 7.5898
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 | | 0.670168 |
| 3 7 | 1 1 | 90 | | 0.670156 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.052381 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.052381 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.045254 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.045253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8032 %
Double Excitation Contribution (+/-): 0.8684 % / 1.3284 %
||T1||/||T2|| : 6.6724
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 | | 0.694861 |
| 3 7 | 1 1 | 90 | | -0.694879 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.056819 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.056817 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.052316 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.052318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029643
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2193020037 5.9675110797
2 0.8598487335 23.3976742488
3 1.0236810594 27.8557786165
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.092119906484214
@@ 6 2 -198.451573176681023
@@ 6 3 -198.287740850722599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0717 %
Double Excitation Contribution : 6.9283 %
||T1||/||T2|| : 3.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.959316 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.205081 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3751 %
Double Excitation Contribution : 6.6249 %
||T1||/||T2|| : 3.7543
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 | | 0.962252 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.168180 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.073483 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193262
Printed all double excitations greater than 0.051478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8848 %
Double Excitation Contribution : 8.1152 %
||T1||/||T2|| : 3.3649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.952013 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.081591 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.183295 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.059966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056974
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1876852766 5.1071761714
2 0.8395550063 22.8454538430
3 1.0097812815 27.4775464183
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.123736633573202
@@ 6 2 -198.471866903805164
@@ 6 3 -198.301640628672146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3525 %
Double Excitation Contribution (+/-): 0.2933 % / 1.3542 %
||T1||/||T2|| : 7.7264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.984408 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.084000 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025723 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6027 %
Double Excitation Contribution (+/-): 0.9420 % / 1.4554 %
||T1||/||T2|| : 6.3807
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 | | 0.977916 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.080230 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.074459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6218 %
Double Excitation Contribution (+/-): 1.2826 % / 2.0956 %
||T1||/||T2|| : 5.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.964530 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.048968 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.088415 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.091703 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.039498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2193020037 5.9675110797
2 0.8598487335 23.3976742488
3 1.0236810594 27.8557786165
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.092119906484214
@@ 7 2 -198.451573176681023
@@ 7 3 -198.287740850722628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0717 %
Double Excitation Contribution : 6.9283 %
||T1||/||T2|| : 3.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.959316 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.205081 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3751 %
Double Excitation Contribution : 6.6249 %
||T1||/||T2|| : 3.7543
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 | | 0.962252 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.168180 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.073483 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193262
Printed all double excitations greater than 0.051478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8848 %
Double Excitation Contribution : 8.1152 %
||T1||/||T2|| : 3.3649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.952013 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.081591 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.183295 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.059966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056974
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1876852766 5.1071761714
2 0.8395550063 22.8454538430
3 1.0097812815 27.4775464183
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.123736633573202
@@ 7 2 -198.471866903805164
@@ 7 3 -198.301640628672175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3525 %
Double Excitation Contribution (+/-): 0.2933 % / 1.3542 %
||T1||/||T2|| : 7.7264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.984408 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.084000 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025723 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6027 %
Double Excitation Contribution (+/-): 0.9420 % / 1.4554 %
||T1||/||T2|| : 6.3807
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 | | 0.977916 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.080230 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.074459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6218 %
Double Excitation Contribution (+/-): 1.2826 % / 2.0956 %
||T1||/||T2|| : 5.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.964530 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.048968 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.088415 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.091703 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.039498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9750770926 26.5331974011
2 0.9762610934 26.5654157007
3 1.2072524478 32.8510101964
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.336344817546632
@@ 8 2 -198.335160816786299
@@ 8 3 -198.104169462315951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0878 %
Double Excitation Contribution : 5.9122 %
||T1||/||T2|| : 3.9893
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 | | 0.685067 |
| 3 6 | 1 1 | 30 | | -0.684840 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.117956 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.117997 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.051468 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.051487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.193998
Printed all double excitations greater than 0.048630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8661 %
Double Excitation Contribution : 6.1339 %
||T1||/||T2|| : 3.9119
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 | | 0.684344 |
| 3 6 | 1 1 | 30 | | 0.684462 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.118699 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.118679 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.052670 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.052664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.193769
Printed all double excitations greater than 0.049533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4461 %
Double Excitation Contribution : 7.5539 %
||T1||/||T2|| : 3.4983
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 | | 0.681094 |
| 7 2 | 1 1 | 10 | | 0.676006 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.060696 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.061160 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.136638 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.137678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.192298
Printed all double excitations greater than 0.054969
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9535738934 25.9480655848
2 0.9755134642 26.5450716775
3 1.1906823618 32.4001152185
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.357848016787727
@@ 8 2 -198.335908445906114
@@ 8 3 -198.120739548366146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8032 %
Double Excitation Contribution (+/-): 0.8684 % / 1.3284 %
||T1||/||T2|| : 6.6724
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 | | 0.694865 |
| 3 6 | 1 1 | 30 | | 0.694874 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.056818 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.056818 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.052317 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.052318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4570 %
Double Excitation Contribution (+/-): 1.0036 % / 1.5394 %
||T1||/||T2|| : 6.1907
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 | | -0.697112 |
| 3 6 | 1 1 | 30 | | 0.697136 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.060069 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.060068 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.055406 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.055405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5153 %
Double Excitation Contribution (+/-): 1.4213 % / 2.0634 %
||T1||/||T2|| : 5.2627
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 | | 0.693568 |
| 7 2 | 1 1 | 10 | | 0.693578 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.065227 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.071622 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.065225 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.071620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037335
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3114219101480273
Iter. 1: Coupled cluster CCSD energy : -199.2886219375885730
Iter. 2: Coupled cluster CCSD energy : -199.2986879773974636
Iter. 3: Coupled cluster CCSD energy : -199.3036651601888707
Iter. 4: Coupled cluster CCSD energy : -199.3041238603366025
Iter. 5: Coupled cluster CCSD energy : -199.3042302118821567
Iter. 6: Coupled cluster CCSD energy : -199.3042193459880593
Iter. 7: Coupled cluster CCSD energy : -199.3042110184458409
Iter. 8: Coupled cluster CCSD energy : -199.3042030809410221
Iter. 9: Coupled cluster CCSD energy : -199.3042019551835722
Iter. 10: Coupled cluster CCSD energy : -199.3042014904228836
Iter. 11: Coupled cluster CCSD energy : -199.3042013134827926
Iter. 12: Coupled cluster CCSD energy : -199.3042013109158290
CCSD energy converged to within 0.10D-07 is -199.304201310916
Final 2-norm of the CC vector function: 1.16376905D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7292953707
Total RSTAR energy: -199.3114219101
Total CCSD energy: -199.3042013109
+--------------------------------------------+
! 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 0.3964781871 10.7887202793
2 0.7788881996 21.1946260564
3 0.9413453762 25.6153107056
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.907723123844647
@@ 1 2 -198.525313111296640
@@ 1 3 -198.362855934733233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2352 %
Double Excitation Contribution : 99.7648 %
||T1||/||T2|| : 0.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.014224 |
| 3 3 | 1 1 | 47 | | -0.014224 |
| 5 5 | 1 2 | 68 | | -0.032552 |
| 6 6 | 1 1 | 82 | | 0.019110 |
| 7 7 | 1 1 | 89 | | 0.019110 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.574053 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.574053 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.384582 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.384582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.009700
Printed all double excitations greater than 0.199765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7663 %
Double Excitation Contribution : 65.2337 %
||T1||/||T2|| : 0.7300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.563947 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.719282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.117926
Printed all double excitations greater than 0.161535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9824 %
Double Excitation Contribution : 86.0176 %
||T1||/||T2|| : 0.4032
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 | | -0.158637 |
| 1 1 | 2 3 | 28 | | 0.103302 |
| 2 2 | 1 1 | 40 | | 0.092404 |
| 3 3 | 1 1 | 47 | | 0.092404 |
| 5 5 | 1 2 | 68 | | -0.288403 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.294545 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.294545 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.399059 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.438467 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.438467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.074786
Printed all double excitations greater than 0.185491
--------------------------
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 0.8464334662 23.0326262559
2 0.9863274362 26.8393348245
3 1.0386762929 28.2638196751
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.457767844753278
@@ 1 2 -198.317873874670482
@@ 1 3 -198.265525018045281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8474 %
Double Excitation Contribution (+/-): 0.1921 % / 1.9605 %
||T1||/||T2|| : 6.7420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.965396 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.084528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7439 %
Double Excitation Contribution (+/-): 0.3407 % / 0.9155 %
||T1||/||T2|| : 8.8662
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 | | 0.326077 |
| 2 2 | 1 1 | 40 | | 0.546629 |
| 3 3 | 1 1 | 47 | | 0.546629 |
| 6 6 | 1 1 | 82 | | 0.356030 |
| 7 7 | 1 1 | 89 | | 0.356030 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.024043 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.027483 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.024043 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.027483 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.038874 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.038874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3845 %
Double Excitation Contribution (+/-): 0.2958 % / 1.3197 %
||T1||/||T2|| : 7.8039
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 | | -0.931586 |
| 2 2 | 1 1 | 40 | | 0.213214 |
| 3 3 | 1 1 | 47 | | 0.213211 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.062899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025420
*******************************************************************************
--------------------------
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 0.1210878521 3.2949680663
2 0.7919231658 21.5493255282
3 0.9530097696 25.9327149971
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.183113458827364
@@ 2 2 -198.512278145158689
@@ 2 3 -198.351191541292621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0931 %
Double Excitation Contribution : 8.9069 %
||T1||/||T2|| : 3.1980
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 | | 0.948301 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.255061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0082 %
Double Excitation Contribution : 91.9918 %
||T1||/||T2|| : 0.2950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.103261 |
| 1 2 | 4 1 | 25 | | -0.056828 |
| 5 6 | 1 1 | 52 | | 0.239119 |
| 5 6 | 2 1 | 53 | | -0.074787 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.917134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.056597
Printed all double excitations greater than 0.191825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1157 %
Double Excitation Contribution : 4.8843 %
||T1||/||T2|| : 4.4129
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 | | 0.495854 |
| 5 6 | 2 1 | 53 | | 0.834219 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.052238 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.083176 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.055772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044201
*******************************************************************************
--------------------------
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 0.0818106591 2.2261812772
2 0.7301092305 19.8672827851
3 0.9100823276 24.7645998799
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.222390651819097
@@ 2 2 -198.574092080461298
@@ 2 3 -198.394118983284329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1131 %
Double Excitation Contribution (+/-): 0.1746 % / 1.7123 %
||T1||/||T2|| : 7.2109
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 | | 0.982154 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.102374 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3930 %
Double Excitation Contribution (+/-): 2.6779 % / 79.9291 %
||T1||/||T2|| : 0.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.193228 |
| 1 2 | 4 1 | 25 | | -0.105325 |
| 5 6 | 1 1 | 52 | | 0.324146 |
| 5 6 | 2 1 | 53 | | -0.094821 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.859507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.083410
Printed all double excitations greater than 0.181777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3323 %
Double Excitation Contribution (+/-): 0.2763 % / 1.3913 %
||T1||/||T2|| : 7.6788
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 | | 0.658142 |
| 5 6 | 2 1 | 53 | | 0.731843 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.047531 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.035453 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.029310 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026792 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.028157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025828
*******************************************************************************
--------------------------
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 0.1210878521 3.2949680663
2 0.7919231658 21.5493255282
3 0.9530097696 25.9327149971
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.183113458827364
@@ 3 2 -198.512278145158689
@@ 3 3 -198.351191541292621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0931 %
Double Excitation Contribution : 8.9069 %
||T1||/||T2|| : 3.1980
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 | | 0.948301 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.255061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0082 %
Double Excitation Contribution : 91.9918 %
||T1||/||T2|| : 0.2950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.103261 |
| 1 3 | 4 1 | 28 | | -0.056828 |
| 5 7 | 1 1 | 55 | | 0.239119 |
| 5 7 | 2 1 | 56 | | -0.074787 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.917134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.056597
Printed all double excitations greater than 0.191825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1157 %
Double Excitation Contribution : 4.8843 %
||T1||/||T2|| : 4.4129
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 | | 0.495854 |
| 5 7 | 2 1 | 56 | | 0.834219 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.052238 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.083176 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.055772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044201
*******************************************************************************
--------------------------
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 0.0818106591 2.2261812772
2 0.7301092305 19.8672827851
3 0.9100823276 24.7645998799
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.222390651819097
@@ 3 2 -198.574092080461270
@@ 3 3 -198.394118983284301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1131 %
Double Excitation Contribution (+/-): 0.1746 % / 1.7123 %
||T1||/||T2|| : 7.2109
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 | | 0.982154 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.102374 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3930 %
Double Excitation Contribution (+/-): 2.6779 % / 79.9291 %
||T1||/||T2|| : 0.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.193228 |
| 1 3 | 4 1 | 28 | | -0.105325 |
| 5 7 | 1 1 | 55 | | 0.324146 |
| 5 7 | 2 1 | 56 | | -0.094821 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.859507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.083410
Printed all double excitations greater than 0.181777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3323 %
Double Excitation Contribution (+/-): 0.2763 % / 1.3913 %
||T1||/||T2|| : 7.6788
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 | | 0.658142 |
| 5 7 | 2 1 | 56 | | 0.731843 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.047531 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.035453 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.029310 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.028157 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025828
*******************************************************************************
--------------------------
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 0.3918282500 10.6621890543
2 0.8920726789 24.2745324100
3 1.0749960776 29.2521312907
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.912373060943878
@@ 4 2 -198.412128631971257
@@ 4 3 -198.229205233356907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0622 %
Double Excitation Contribution : 99.9378 %
||T1||/||T2|| : 0.0250
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 | | -0.009777 |
| 3 2 | 1 1 | 10 | | -0.009777 |
| 6 7 | 1 1 | 37 | | 0.013474 |
| 7 6 | 1 1 | 30 | | 0.013474 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.831424 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.534800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.004989
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8171 %
Double Excitation Contribution : 99.1829 %
||T1||/||T2|| : 0.0908
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 | | -0.054070 |
| 3 2 | 1 1 | 10 | | -0.054070 |
| 6 7 | 1 1 | 37 | | -0.032856 |
| 7 6 | 1 1 | 30 | | -0.032856 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.512262 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.810805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.018079
Printed all double excitations greater than 0.199181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8126 %
Double Excitation Contribution : 5.1874 %
||T1||/||T2|| : 4.2752
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 | | 0.634522 |
| 3 2 | 1 1 | 10 | | -0.634522 |
| 6 7 | 1 1 | 37 | | 0.265563 |
| 7 6 | 1 1 | 30 | | -0.265563 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | -0.049389 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | 0.049389 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.107309 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.107309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194744
Printed all double excitations greater than 0.045552
*******************************************************************************
--------------------------
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 0.3840634107 10.4508970304
2 0.8117126944 22.0878259948
3 1.0396936501 28.2915033744
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.920137900184812
@@ 4 2 -198.492488616537145
@@ 4 3 -198.264507660783067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2388 %
Double Excitation Contribution (+/-): 0.0777 % / 99.6835 %
||T1||/||T2|| : 0.0489
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 | | 0.017219 |
| 3 2 | 1 1 | 10 | | -0.017219 |
| 6 7 | 1 1 | 37 | | -0.027516 |
| 7 6 | 1 1 | 30 | | 0.027516 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.852939 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.496384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.009773
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8585 %
Double Excitation Contribution (+/-): 0.0974 % / 98.0441 %
||T1||/||T2|| : 0.1376
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 | | 0.082069 |
| 3 2 | 1 1 | 10 | | -0.082069 |
| 6 7 | 1 1 | 37 | | 0.047579 |
| 7 6 | 1 1 | 30 | | -0.047579 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.471395 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.829646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.027265
Printed all double excitations greater than 0.198133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5172 %
Double Excitation Contribution (+/-): 0.2677 % / 1.2150 %
||T1||/||T2|| : 8.1512
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 | | 0.618079 |
| 3 2 | 1 1 | 10 | | 0.618079 |
| 6 7 | 1 1 | 37 | | 0.330354 |
| 7 6 | 1 1 | 30 | | 0.330354 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.026886 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.029718 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.026886 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.029718 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.049107 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.049107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
*******************************************************************************
--------------------------
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 0.5129659819 13.9585144208
2 0.8677923221 23.6138302924
3 0.8939118698 24.3245793393
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.791235328989814
@@ 5 2 -198.436408988769216
@@ 5 3 -198.410289441104993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3926 %
Double Excitation Contribution : 5.6074 %
||T1||/||T2|| : 4.1029
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 | | 0.918569 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.117067 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.058664 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.082668 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.082668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2460 %
Double Excitation Contribution : 98.7540 %
||T1||/||T2|| : 0.1123
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 | | -0.072896 |
| 3 7 | 1 1 | 90 | | 0.072896 |
| 6 2 | 1 1 | 43 | | -0.028852 |
| 7 3 | 1 1 | 50 | | 0.028852 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.675793 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.675793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.022324
Printed all double excitations greater than 0.198750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6924 %
Double Excitation Contribution : 88.3076 %
||T1||/||T2|| : 0.3639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.323090 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.623369 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.623369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.068388
Printed all double excitations greater than 0.187944
*******************************************************************************
--------------------------
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 0.1640330181 4.4635654774
2 0.4135730745 11.2538958289
3 0.4151993045 11.2981477981
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.140168292860722
@@ 5 2 -198.890628236424419
@@ 5 3 -198.889002006428910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4904 %
Double Excitation Contribution (+/-): 0.1070 % / 0.4025 %
||T1||/||T2|| : 13.9731
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 | | 0.986859 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003641 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009279 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010400 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010232 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006156 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003678 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004436 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008462 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008462 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.002900 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003178 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003368 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.012668 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010565 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004516 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004203 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005511 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005511 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007771 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004775 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003213 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003213 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010899 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011016 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004552 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003102 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005516 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003818 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003297 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004238 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004591 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005706 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003033 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003539 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003018 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004078 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007127 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004078 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007127 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004238 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003722 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004591 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005706 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003033 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003539 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003018 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005240 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009461 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005822 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004123 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005481 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003368 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | -0.002868 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003528 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005822 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004123 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005481 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003368 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | -0.002868 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003528 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004489 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003142 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003602 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002969 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004045 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004975 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006781 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.002972 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004172 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005539 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003454 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004321 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.003964 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003013 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005825 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008078 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004975 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006781 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004172 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005539 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003454 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004321 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.003964 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.002972 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003013 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005825 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008078 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003253 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003253 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007471 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003057 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003157 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003157 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004505 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004080 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008617 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003231 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004286 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003216 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003643 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005135 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.002957 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004039 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004427 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003606 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003253 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003253 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003157 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007471 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003057 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003157 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004505 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004080 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008617 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003231 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004286 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003216 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003643 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005135 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.002957 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004039 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004427 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.002855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2974 %
Double Excitation Contribution (+/-): 0.0744 % / 99.6282 %
||T1||/||T2|| : 0.0546
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 | | -0.031143 |
| 3 7 | 1 1 | 90 | | 0.031143 |
| 6 2 | 1 1 | 43 | | 0.019292 |
| 7 3 | 1 1 | 50 | | -0.019292 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698774 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.010907
Printed all double excitations greater than 0.199702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4371 %
Double Excitation Contribution (+/-): 0.0733 % / 99.4896 %
||T1||/||T2|| : 0.0663
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 | | -0.031688 |
| 3 7 | 1 1 | 90 | | -0.031688 |
| 5 1 | 1 2 | 15 | | -0.018448 |
| 5 1 | 1 3 | 29 | | -0.031343 |
| 6 2 | 1 1 | 43 | | 0.019042 |
| 7 3 | 1 1 | 50 | | 0.019042 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698217 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.698217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.013222
Printed all double excitations greater than 0.199562
*******************************************************************************
--------------------------
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 0.1987468820 5.4081777653
2 0.7150483103 19.4574542994
3 0.8823387872 24.0096597406
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.105454428965572
@@ 6 2 -198.589153000647116
@@ 6 3 -198.421862523761632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2720 %
Double Excitation Contribution : 14.7280 %
||T1||/||T2|| : 2.4062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.917834 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.346789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.184686
Printed all double excitations greater than 0.076754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0485 %
Double Excitation Contribution : 85.9515 %
||T1||/||T2|| : 0.4043
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 | | -0.110380 |
| 5 2 | 1 1 | 22 | | 0.345293 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.887832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.074963
Printed all double excitations greater than 0.185420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2194 %
Double Excitation Contribution : 5.7806 %
||T1||/||T2|| : 4.0372
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 | | 0.957690 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.138375 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.050460 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052457 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.048859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194133
Printed all double excitations greater than 0.048086
*******************************************************************************
--------------------------
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 0.1782219787 4.8496667377
2 0.6388495892 17.3839816246
3 0.8562427015 23.2995491266
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.125979332191520
@@ 6 2 -198.665351721698926
@@ 6 3 -198.447958609450296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1499 %
Double Excitation Contribution (+/-): 0.1431 % / 2.7071 %
||T1||/||T2|| : 5.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.977831 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.142879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2002 %
Double Excitation Contribution (+/-): 1.8849 % / 69.9149 %
||T1||/||T2|| : 0.6267
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 | | -0.200747 |
| 1 6 | 4 1 | 56 | | -0.109265 |
| 5 2 | 1 1 | 22 | | 0.464822 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.801978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.106208
Printed all double excitations greater than 0.169470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1898 %
Double Excitation Contribution (+/-): 0.4404 % / 1.3698 %
||T1||/||T2|| : 7.3649
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 | | 0.961590 |
| 5 2 | 2 1 | 23 | | 0.215811 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.066791 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.047090 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.029341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026909
*******************************************************************************
--------------------------
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 0.1987468820 5.4081777653
2 0.7150483103 19.4574542994
3 0.8823387872 24.0096597406
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.105454428965572
@@ 7 2 -198.589153000647087
@@ 7 3 -198.421862523761632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2720 %
Double Excitation Contribution : 14.7280 %
||T1||/||T2|| : 2.4062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.917834 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.346789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.184686
Printed all double excitations greater than 0.076754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0485 %
Double Excitation Contribution : 85.9515 %
||T1||/||T2|| : 0.4043
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 | | -0.110380 |
| 5 3 | 1 1 | 25 | | 0.345293 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.887832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.074963
Printed all double excitations greater than 0.185420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2194 %
Double Excitation Contribution : 5.7806 %
||T1||/||T2|| : 4.0372
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 | | 0.957690 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.138375 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.050460 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052457 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.048859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194133
Printed all double excitations greater than 0.048086
*******************************************************************************
--------------------------
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 0.1782219787 4.8496667377
2 0.6388495892 17.3839816246
3 0.8562427015 23.2995491266
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.125979332191520
@@ 7 2 -198.665351721698926
@@ 7 3 -198.447958609450296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1499 %
Double Excitation Contribution (+/-): 0.1431 % / 2.7071 %
||T1||/||T2|| : 5.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.977831 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.142879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2002 %
Double Excitation Contribution (+/-): 1.8849 % / 69.9149 %
||T1||/||T2|| : 0.6267
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 | | -0.200747 |
| 1 7 | 4 1 | 59 | | -0.109265 |
| 5 3 | 1 1 | 25 | | 0.464822 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.801978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.106208
Printed all double excitations greater than 0.169470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1898 %
Double Excitation Contribution (+/-): 0.4404 % / 1.3698 %
||T1||/||T2|| : 7.3649
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 | | 0.961590 |
| 5 3 | 2 1 | 26 | | 0.215811 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.066791 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.047090 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.029341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026909
*******************************************************************************
--------------------------
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 0.4113670913 11.1938679718
2 0.8677923146 23.6138300874
3 0.9942463941 27.0548206288
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.892834219649870
@@ 8 2 -198.436408996302816
@@ 8 3 -198.309954916831543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0742 %
Double Excitation Contribution : 99.9258 %
||T1||/||T2|| : 0.0273
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 | | -0.015525 |
| 3 6 | 1 1 | 30 | | 0.015525 |
| 6 3 | 1 1 | 17 | | 0.009774 |
| 7 2 | 1 1 | 10 | | -0.009774 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699793 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.005449
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2460 %
Double Excitation Contribution : 98.7540 %
||T1||/||T2|| : 0.1123
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 | | -0.072898 |
| 3 6 | 1 1 | 30 | | -0.072898 |
| 6 3 | 1 1 | 17 | | -0.028853 |
| 7 2 | 1 1 | 10 | | -0.028853 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.675794 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.675793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.022325
Printed all double excitations greater than 0.198750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1222 %
Double Excitation Contribution : 4.8778 %
||T1||/||T2|| : 4.4160
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 | | 0.681875 |
| 3 6 | 1 1 | 30 | | -0.681853 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.101279 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.101282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044172
*******************************************************************************
--------------------------
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 0.4135729211 11.2538916545
2 0.7821723684 21.2839928343
3 0.9680870870 26.3429896741
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.890628389829374
@@ 8 2 -198.522028942538867
@@ 8 3 -198.336114223878440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2974 %
Double Excitation Contribution (+/-): 0.0744 % / 99.6283 %
||T1||/||T2|| : 0.0546
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 | | -0.031143 |
| 3 6 | 1 1 | 30 | | -0.031143 |
| 6 3 | 1 1 | 17 | | 0.019292 |
| 7 2 | 1 1 | 10 | | 0.019292 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698774 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.010906
Printed all double excitations greater than 0.199702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1292 %
Double Excitation Contribution (+/-): 0.1026 % / 97.7682 %
||T1||/||T2|| : 0.1475
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 | | 0.091338 |
| 3 6 | 1 1 | 30 | | -0.091338 |
| 6 3 | 1 1 | 17 | | 0.044866 |
| 7 2 | 1 1 | 10 | | -0.044866 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.672654 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.672654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.029184
Printed all double excitations greater than 0.197859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4663 %
Double Excitation Contribution (+/-): 0.3801 % / 1.1536 %
||T1||/||T2|| : 8.0127
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 | | 0.686057 |
| 3 6 | 1 1 | 30 | | 0.686057 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.049880 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.049880 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033641 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.033641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024768
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3042013109158290
Iter. 1: Coupled cluster CC3 energy : -199.3264443175075087
Iter. 2: Coupled cluster CC3 energy : -199.3245486277483565
Iter. 3: Coupled cluster CC3 energy : -199.3265696597511862
Iter. 4: Coupled cluster CC3 energy : -199.3267799814184684
Iter. 5: Coupled cluster CC3 energy : -199.3267310527377845
Iter. 6: Coupled cluster CC3 energy : -199.3267511714945215
Iter. 7: Coupled cluster CC3 energy : -199.3267455476627106
Iter. 8: Coupled cluster CC3 energy : -199.3267440792919842
Iter. 9: Coupled cluster CC3 energy : -199.3267446993520764
Iter. 10: Coupled cluster CC3 energy : -199.3267441606430452
Iter. 11: Coupled cluster CC3 energy : -199.3267444201577234
Iter. 12: Coupled cluster CC3 energy : -199.3267444423768495
Iter. 13: Coupled cluster CC3 energy : -199.3267444637752703
Iter. 14: Coupled cluster CC3 energy : -199.3267444198508827
Iter. 15: Coupled cluster CC3 energy : -199.3267444320475192
Iter. 16: Coupled cluster CC3 energy : -199.3267444419040828
CC3 energy converged to within 0.10D-07 is -199.326744441904
Final 2-norm of the CC vector function: 6.58160846D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7292953707
Total RSTAR energy: -199.3042013109
Total CC3 energy: -199.3267444419
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.941345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443817984 6.6499670099
2 0.6378127780 17.3557685575
3 0.7535952375 20.5063695465
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.082362643515864
@@ 1 2 -198.688931663857460
@@ 1 3 -198.573149204400636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1454 %
Double Excitation Contribution : 99.8546 %
||T1||/||T2|| : 0.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010248 |
| 3 3 | 1 1 | 47 | | -0.010248 |
| 5 5 | 1 2 | 68 | | -0.026076 |
| 6 6 | 1 1 | 82 | | 0.014513 |
| 7 7 | 1 1 | 89 | | 0.014513 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.587295 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.587295 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.363631 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.363631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.007626
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5505 %
Double Excitation Contribution : 86.4495 %
||T1||/||T2|| : 0.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.079779 |
| 5 5 | 1 2 | 68 | | 0.344708 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.207880 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.207880 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.647980 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.377450 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.377450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.073622
Printed all double excitations greater than 0.185956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7546 %
Double Excitation Contribution : 95.2454 %
||T1||/||T2|| : 0.2234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.090173 |
| 1 1 | 4 3 | 30 | | 0.070539 |
| 5 5 | 1 2 | 68 | | 0.172177 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.262736 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.262737 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.640348 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.391058 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.391058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.043610
Printed all double excitations greater than 0.195187
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.753595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249813 6.797747
2 0.646163 17.582982
3 0.761920 20.732890
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249583 6.791486
2 0.645820 17.573666
3 0.761567 20.723294
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249592 6.791746
2 0.645833 17.574010
3 0.761581 20.723668
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.565163643427837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1470 %
Double Excitation Contribution : 99.8530 %
||T1||/||T2|| : 0.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010430 |
| 3 3 | 1 1 | 47 | | -0.010430 |
| 5 5 | 1 2 | 68 | | -0.026035 |
| 6 6 | 1 1 | 82 | | 0.014697 |
| 7 7 | 1 1 | 89 | | 0.014697 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.585903 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.585904 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.365700 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.365700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.007668
Printed all double excitations greater than 0.199853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3952 %
Double Excitation Contribution : 85.6048 %
||T1||/||T2|| : 0.4101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.083105 |
| 5 5 | 1 2 | 68 | | 0.355217 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.199045 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.199053 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.664926 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.360936 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.360932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.075882
Printed all double excitations greater than 0.185046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2663 %
Double Excitation Contribution : 95.7337 %
||T1||/||T2|| : 0.2111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.088148 |
| 1 1 | 4 3 | 30 | | 0.068201 |
| 5 5 | 1 2 | 68 | | 0.159411 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.271329 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.271374 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.618864 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.403927 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.403905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.041310
Printed all double excitations greater than 0.195687
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.645833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244317 6.648205
2 0.252725 6.877003
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254411 6.922879
2 0.262298 7.137500
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254183 6.916681
2 0.262083 7.131631
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254188 6.916817
2 0.262087 7.131762
Converged root to diff. -0.000005 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.064657014125885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0769 %
Double Excitation Contribution : 99.9231 %
||T1||/||T2|| : 0.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009989 |
| 3 3 | 1 1 | 47 | | -0.009989 |
| 6 6 | 1 1 | 82 | | -0.014954 |
| 7 7 | 1 1 | 89 | | 0.014954 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.598110 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598110 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.346538 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.346538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.005545
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1515 %
Double Excitation Contribution : 99.8485 %
||T1||/||T2|| : 0.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010839 |
| 3 3 | 1 1 | 47 | | -0.010839 |
| 5 5 | 1 2 | 68 | | -0.026085 |
| 6 6 | 1 1 | 82 | | 0.015125 |
| 7 7 | 1 1 | 89 | | 0.015125 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.583075 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.583075 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.369843 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.369843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.007786
Printed all double excitations greater than 0.199848
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254375 6.921900
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254371 6.921782
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.072373608034013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0770 %
Double Excitation Contribution : 99.9230 %
||T1||/||T2|| : 0.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009996 |
| 3 3 | 1 1 | 47 | | -0.009996 |
| 6 6 | 1 1 | 82 | | -0.014964 |
| 7 7 | 1 1 | 89 | | 0.014964 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.598096 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598096 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.346558 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.346558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.005549
Printed all double excitations greater than 0.199923
--------------------------
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= 1.038676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8422790515 22.9195788832
2 0.9835492513 26.7637365674
3 1.0284853587 27.9865102486
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.484465390373600
@@ 1 2 -198.343195190572686
@@ 1 3 -198.298259083251963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0309 %
Double Excitation Contribution (+/-): 0.2473 % / 2.7217 %
||T1||/||T2|| : 5.7167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.962553 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.104608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.4549 % / 1.6351 %
||T1||/||T2|| : 6.8443
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 | | 0.331787 |
| 2 2 | 1 1 | 40 | | 0.547787 |
| 3 3 | 1 1 | 47 | | 0.547787 |
| 6 6 | 1 1 | 82 | | 0.346888 |
| 7 7 | 1 1 | 89 | | 0.346888 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030241 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.046822 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030241 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.046822 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.050089 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.050089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7298 %
Double Excitation Contribution (+/-): 7.8203 % / 16.4499 %
||T1||/||T2|| : 1.7664
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 | | -0.825839 |
| 2 2 | 1 1 | 40 | | 0.177335 |
| 3 3 | 1 1 | 47 | | 0.177332 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.189951 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.130513 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.189954 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.130515 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.211733 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.211734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.174046
Printed all double excitations greater than 0.098530
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= 1.028485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.842289 22.919860
2 0.983555 26.763906
3 1.028686 27.991964
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= 1.028686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.842289 22.919856
2 0.983556 26.763912
3 1.028684 27.991917
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 -198.298060377407211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0316 %
Double Excitation Contribution (+/-): 0.2472 % / 2.7212 %
||T1||/||T2|| : 5.7174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.962548 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.104610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9119 %
Double Excitation Contribution (+/-): 0.4545 % / 1.6335 %
||T1||/||T2|| : 6.8477
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 | | 0.331579 |
| 2 2 | 1 1 | 40 | | 0.547843 |
| 3 3 | 1 1 | 47 | | 0.547843 |
| 6 6 | 1 1 | 82 | | 0.346905 |
| 7 7 | 1 1 | 89 | | 0.346905 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030220 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.046798 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030220 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.046798 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.050068 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.050068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0897 %
Double Excitation Contribution (+/-): 7.3608 % / 15.5495 %
||T1||/||T2|| : 1.8344
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 | | -0.833027 |
| 2 2 | 1 1 | 40 | | 0.179255 |
| 3 3 | 1 1 | 47 | | 0.179255 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.183956 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.124814 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.183958 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.124817 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.206052 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.206054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.175602
Printed all double excitations greater than 0.095729
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= 0.983556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.842481 22.925073
2 0.983604 26.765236
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.343140085816827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0435 %
Double Excitation Contribution (+/-): 0.2464 % / 2.7101 %
||T1||/||T2|| : 5.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.962568 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.104365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9286 %
Double Excitation Contribution (+/-): 0.4523 % / 1.6191 %
||T1||/||T2|| : 6.8758
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 | | 0.330934 |
| 2 2 | 1 1 | 40 | | 0.547994 |
| 3 3 | 1 1 | 47 | | 0.547994 |
| 6 6 | 1 1 | 82 | | 0.347073 |
| 7 7 | 1 1 | 89 | | 0.347073 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030108 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.046466 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030108 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.046466 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.049896 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028785
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.842481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.842963 22.938195
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.842963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.842963 22.938186
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.483781597539405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0748 %
Double Excitation Contribution (+/-): 0.2436 % / 2.6816 %
||T1||/||T2|| : 5.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.962600 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.103790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034207
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.953010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139031488 3.0994623450
2 0.6433728505 17.5070658264
3 0.9488024374 25.8182276642
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.212841293094243
@@ 2 2 -198.683371591360810
@@ 2 3 -198.377942004477404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6134 %
Double Excitation Contribution : 13.3866 %
||T1||/||T2|| : 2.5436
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 | | 0.924635 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.326862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186133
Printed all double excitations greater than 0.073175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6341 %
Double Excitation Contribution : 90.3659 %
||T1||/||T2|| : 0.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.078116 |
| 5 6 | 1 1 | 52 | | 0.291307 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.913026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.062078
Printed all double excitations greater than 0.190122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5544 %
Double Excitation Contribution : 7.4456 %
||T1||/||T2|| : 3.5257
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 | | 0.454946 |
| 5 6 | 2 1 | 53 | | 0.841418 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078488 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.061571 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.109719 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.069502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054573
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.948802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113919 3.099883
2 0.643520 17.511080
3 0.948809 25.818397
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.377935791896675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6184 %
Double Excitation Contribution : 13.3816 %
||T1||/||T2|| : 2.5442
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 | | 0.924663 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.326786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186138
Printed all double excitations greater than 0.073162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6329 %
Double Excitation Contribution : 90.3671 %
||T1||/||T2|| : 0.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.078138 |
| 5 6 | 1 1 | 52 | | 0.291275 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.913021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.062074
Printed all double excitations greater than 0.190123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5568 %
Double Excitation Contribution : 7.4432 %
||T1||/||T2|| : 3.5263
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 | | 0.454931 |
| 5 6 | 2 1 | 53 | | 0.841442 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078471 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.061557 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.109693 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.069488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192413
Printed all double excitations greater than 0.054565
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115022 3.129911
2 0.653353 17.778641
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114988 3.128978
2 0.653062 17.770708
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114989 3.129004
2 0.653070 17.770949
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.673674072523198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9511 %
Double Excitation Contribution : 13.0489 %
||T1||/||T2|| : 2.5814
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 | | 0.926464 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.321998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186495
Printed all double excitations greater than 0.072246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5634 %
Double Excitation Contribution : 90.4366 %
||T1||/||T2|| : 0.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.079617 |
| 5 6 | 1 1 | 52 | | 0.289209 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.912520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.061849
Printed all double excitations greater than 0.190196
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116689 3.175274
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116685 3.175149
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.210059856311290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4221 %
Double Excitation Contribution : 12.5779 %
||T1||/||T2|| : 2.6364
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 | | 0.929007 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.315101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.187000
Printed all double excitations greater than 0.070931
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.910082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0795332448 2.1642096829
2 0.5778530635 15.7241817284
3 0.9044796407 24.6121430143
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.247211197060807
@@ 2 2 -198.748891378382098
@@ 2 3 -198.422264801162243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2596 %
Double Excitation Contribution (+/-): 0.1835 % / 2.5569 %
||T1||/||T2|| : 5.9575
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 | | 0.977822 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.133467 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1719 %
Double Excitation Contribution (+/-): 2.5782 % / 78.2499 %
||T1||/||T2|| : 0.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.142521 |
| 1 2 | 4 1 | 25 | | -0.094357 |
| 5 6 | 1 1 | 52 | | 0.393738 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.857043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.087572
Printed all double excitations greater than 0.179809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1674 %
Double Excitation Contribution (+/-): 0.3550 % / 2.4776 %
||T1||/||T2|| : 5.8569
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 | | 0.658693 |
| 5 6 | 2 1 | 53 | | 0.722888 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.083851 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.053077 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.035512 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033661
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.904480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079545 2.164520
2 0.578057 15.729740
3 0.904473 24.611975
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.422270970851343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2609 %
Double Excitation Contribution (+/-): 0.1835 % / 2.5556 %
||T1||/||T2|| : 5.9588
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 | | 0.977829 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.133421 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197242
Printed all double excitations greater than 0.033101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1719 %
Double Excitation Contribution (+/-): 2.5787 % / 78.2494 %
||T1||/||T2|| : 0.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.142578 |
| 1 2 | 4 1 | 25 | | -0.094383 |
| 5 6 | 1 1 | 52 | | 0.393705 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.857026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.087571
Printed all double excitations greater than 0.179809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1674 %
Double Excitation Contribution (+/-): 0.3550 % / 2.4776 %
||T1||/||T2|| : 5.8569
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 | | 0.658694 |
| 5 6 | 2 1 | 53 | | 0.722889 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.083851 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.053077 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.035512 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033661
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080407 2.187979
2 0.588821 16.022624
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080388 2.187463
2 0.588496 16.013782
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080388 2.187472
2 0.588505 16.014039
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.738239314853246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3320 %
Double Excitation Contribution (+/-): 0.1827 % / 2.4853 %
||T1||/||T2|| : 6.0400
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 | | 0.978219 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.131135 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1917 %
Double Excitation Contribution (+/-): 2.5950 % / 78.2134 %
||T1||/||T2|| : 0.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.146106 |
| 1 2 | 4 1 | 25 | | -0.095050 |
| 5 6 | 1 1 | 52 | | 0.391740 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.855812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.087617
Printed all double excitations greater than 0.179787
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081572 2.219693
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081572 2.219687
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.245172450804318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4195 %
Double Excitation Contribution (+/-): 0.1817 % / 2.3988 %
||T1||/||T2|| : 6.1443
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 | | 0.978700 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.128255 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032128
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.953010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139031488 3.0994623450
2 0.6433728505 17.5070658264
3 0.9488024374 25.8182276642
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.212841293094272
@@ 3 2 -198.683371591360810
@@ 3 3 -198.377942004477404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6134 %
Double Excitation Contribution : 13.3866 %
||T1||/||T2|| : 2.5436
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 | | 0.924635 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.326862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186133
Printed all double excitations greater than 0.073175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6341 %
Double Excitation Contribution : 90.3659 %
||T1||/||T2|| : 0.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.078116 |
| 5 7 | 1 1 | 55 | | 0.291307 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.913026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.062078
Printed all double excitations greater than 0.190122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5544 %
Double Excitation Contribution : 7.4456 %
||T1||/||T2|| : 3.5257
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 | | 0.454946 |
| 5 7 | 2 1 | 56 | | 0.841418 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.061571 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078488 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.109719 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.069502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054573
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.948802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113919 3.099883
2 0.643520 17.511080
3 0.948809 25.818397
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.377935791896675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6184 %
Double Excitation Contribution : 13.3816 %
||T1||/||T2|| : 2.5442
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 | | 0.924663 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.326786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186138
Printed all double excitations greater than 0.073162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6329 %
Double Excitation Contribution : 90.3671 %
||T1||/||T2|| : 0.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.078138 |
| 5 7 | 1 1 | 55 | | 0.291275 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.913021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.062074
Printed all double excitations greater than 0.190123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5568 %
Double Excitation Contribution : 7.4432 %
||T1||/||T2|| : 3.5263
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 | | 0.454931 |
| 5 7 | 2 1 | 56 | | 0.841442 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.061557 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078471 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.109693 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.069488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192413
Printed all double excitations greater than 0.054565
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115022 3.129911
2 0.653353 17.778641
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114988 3.128978
2 0.653062 17.770708
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114989 3.129004
2 0.653070 17.770949
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.673674072523198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9511 %
Double Excitation Contribution : 13.0489 %
||T1||/||T2|| : 2.5814
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 | | 0.926464 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.321998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186495
Printed all double excitations greater than 0.072246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5634 %
Double Excitation Contribution : 90.4366 %
||T1||/||T2|| : 0.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.079617 |
| 5 7 | 1 1 | 55 | | 0.289209 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.912520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.061849
Printed all double excitations greater than 0.190196
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116689 3.175274
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116685 3.175149
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.210059856311290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4221 %
Double Excitation Contribution : 12.5779 %
||T1||/||T2|| : 2.6364
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 | | 0.929007 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.315101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.187000
Printed all double excitations greater than 0.070931
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.910082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0795332448 2.1642096829
2 0.5778530635 15.7241817284
3 0.9044796407 24.6121430143
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.247211197060835
@@ 3 2 -198.748891378382098
@@ 3 3 -198.422264801162243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2596 %
Double Excitation Contribution (+/-): 0.1835 % / 2.5569 %
||T1||/||T2|| : 5.9575
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 | | 0.977822 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.133467 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1719 %
Double Excitation Contribution (+/-): 2.5782 % / 78.2499 %
||T1||/||T2|| : 0.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.142521 |
| 1 3 | 4 1 | 28 | | -0.094357 |
| 5 7 | 1 1 | 55 | | 0.393738 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.857043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.087572
Printed all double excitations greater than 0.179809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1674 %
Double Excitation Contribution (+/-): 0.3550 % / 2.4776 %
||T1||/||T2|| : 5.8569
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 | | 0.658693 |
| 5 7 | 2 1 | 56 | | 0.722888 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.083851 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.053077 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.035512 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033661
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.904480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079545 2.164520
2 0.578057 15.729740
3 0.904473 24.611975
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.422270970851343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2609 %
Double Excitation Contribution (+/-): 0.1835 % / 2.5556 %
||T1||/||T2|| : 5.9588
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 | | 0.977829 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.133421 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197242
Printed all double excitations greater than 0.033101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1719 %
Double Excitation Contribution (+/-): 2.5787 % / 78.2494 %
||T1||/||T2|| : 0.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.142578 |
| 1 3 | 4 1 | 28 | | -0.094383 |
| 5 7 | 1 1 | 55 | | 0.393705 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.857026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.087571
Printed all double excitations greater than 0.179809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1674 %
Double Excitation Contribution (+/-): 0.3550 % / 2.4776 %
||T1||/||T2|| : 5.8569
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 | | 0.658694 |
| 5 7 | 2 1 | 56 | | 0.722889 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.083851 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.053077 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.035512 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033661
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080407 2.187979
2 0.588821 16.022624
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080388 2.187463
2 0.588496 16.013782
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080388 2.187472
2 0.588505 16.014039
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.738239314853246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3320 %
Double Excitation Contribution (+/-): 0.1827 % / 2.4853 %
||T1||/||T2|| : 6.0400
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 | | 0.978219 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.131135 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1917 %
Double Excitation Contribution (+/-): 2.5950 % / 78.2134 %
||T1||/||T2|| : 0.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.146106 |
| 1 3 | 4 1 | 28 | | -0.095050 |
| 5 7 | 1 1 | 55 | | 0.391740 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.855812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.087617
Printed all double excitations greater than 0.179787
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081572 2.219693
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081572 2.219687
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.245172450804318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4195 %
Double Excitation Contribution (+/-): 0.1817 % / 2.3988 %
||T1||/||T2|| : 6.1443
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 | | 0.978700 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.128255 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032128
*******************************************************************************
--------------------------
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= 1.074996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2309312618 6.2839592896
2 0.6243130362 16.9884218959
3 1.0386950733 28.2643307165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.095813180152163
@@ 4 2 -198.702431405682944
@@ 4 3 -198.288049368606636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0352 %
Double Excitation Contribution : 99.9648 %
||T1||/||T2|| : 0.0188
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 | | -0.006568 |
| 3 2 | 1 1 | 10 | | -0.006568 |
| 6 7 | 1 1 | 37 | | 0.010090 |
| 7 6 | 1 1 | 30 | | 0.010090 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.866805 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.475396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.003752
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0939 %
Double Excitation Contribution : 99.9061 %
||T1||/||T2|| : 0.0307
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 | | -0.018324 |
| 3 2 | 1 1 | 10 | | -0.018324 |
| 6 7 | 1 1 | 37 | | -0.009158 |
| 7 6 | 1 1 | 30 | | -0.009158 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.470400 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.861183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.006128
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4708 %
Double Excitation Contribution : 99.5292 %
||T1||/||T2|| : 0.0688
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 | | -0.043543 |
| 3 2 | 1 1 | 10 | | 0.043543 |
| 6 7 | 1 1 | 37 | | -0.020889 |
| 7 6 | 1 1 | 30 | | 0.020889 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.470329 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.470329 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.499816 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.499816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.013723
Printed all double excitations greater than 0.199529
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= 1.038695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232186 6.318091
2 0.627402 17.072475
3 1.039800 28.294400
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= 1.039800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232148 6.317061
2 0.627309 17.069943
3 1.039767 28.293498
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.286977476165362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0354 %
Double Excitation Contribution : 99.9646 %
||T1||/||T2|| : 0.0188
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 | | -0.006593 |
| 3 2 | 1 1 | 10 | | -0.006593 |
| 6 7 | 1 1 | 37 | | 0.010126 |
| 7 6 | 1 1 | 30 | | 0.010126 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.866072 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.476684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.003763
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0962 %
Double Excitation Contribution : 99.9038 %
||T1||/||T2|| : 0.0310
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 | | -0.018551 |
| 3 2 | 1 1 | 10 | | -0.018551 |
| 6 7 | 1 1 | 37 | | -0.009323 |
| 7 6 | 1 1 | 30 | | -0.009323 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.471482 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.860301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.006204
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5081 %
Double Excitation Contribution : 99.4919 %
||T1||/||T2|| : 0.0715
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 | | -0.045260 |
| 3 2 | 1 1 | 10 | | 0.045260 |
| 6 7 | 1 1 | 37 | | -0.021677 |
| 7 6 | 1 1 | 30 | | 0.021677 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.470488 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.470488 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.499458 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.499458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.014256
Printed all double excitations greater than 0.199491
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= 0.627309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244833 6.662238
2 0.657108 17.880815
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= 0.657108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244001 6.639598
2 0.655232 17.829757
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= 0.655232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244053 6.641033
2 0.655351 17.833001
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= 0.655351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244050 6.640942
2 0.655343 17.832794
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.671401295381798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0375 %
Double Excitation Contribution : 99.9625 %
||T1||/||T2|| : 0.0194
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 | | -0.006903 |
| 3 2 | 1 1 | 10 | | -0.006903 |
| 6 7 | 1 1 | 37 | | 0.010438 |
| 7 6 | 1 1 | 30 | | 0.010438 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.859659 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.487741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.003875
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1200 %
Double Excitation Contribution : 99.8800 %
||T1||/||T2|| : 0.0347
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 | | -0.020711 |
| 3 2 | 1 1 | 10 | | -0.020711 |
| 6 7 | 1 1 | 37 | | -0.010895 |
| 7 6 | 1 1 | 30 | | -0.010895 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.480644 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.852520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.006928
Printed all double excitations greater than 0.199880
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254615 6.928414
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254365 6.921633
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254371 6.921793
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.072373212140633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0393 %
Double Excitation Contribution : 99.9607 %
||T1||/||T2|| : 0.0198
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 | | -0.007144 |
| 3 2 | 1 1 | 10 | | -0.007144 |
| 6 7 | 1 1 | 37 | | 0.010692 |
| 7 6 | 1 1 | 30 | | 0.010692 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.855014 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.495548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.003965
Printed all double excitations greater than 0.199961
*******************************************************************************
--------------------------
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= 1.039694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2179290496 5.9301511002
2 0.5462371541 14.8638690707
3 1.0278357482 27.9688334488
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.108815392268184
@@ 4 2 -198.780507287777937
@@ 4 3 -198.298908693710842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1333 %
Double Excitation Contribution (+/-): 0.0775 % / 99.7892 %
||T1||/||T2|| : 0.0365
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 | | 0.011193 |
| 3 2 | 1 1 | 10 | | -0.011193 |
| 6 7 | 1 1 | 37 | | -0.020366 |
| 6 7 | 5 1 | 41 | | 0.007389 |
| 7 6 | 1 1 | 30 | | 0.020366 |
| 7 6 | 5 1 | 34 | | -0.007389 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.902970 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.399642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.007301
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2890 %
Double Excitation Contribution (+/-): 0.0886 % / 99.6225 %
||T1||/||T2|| : 0.0538
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 | | 0.033091 |
| 3 2 | 1 1 | 10 | | -0.033091 |
| 6 7 | 1 1 | 37 | | 0.012988 |
| 7 6 | 1 1 | 30 | | -0.012988 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.394320 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.897927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.010751
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9512 %
Double Excitation Contribution (+/-): 31.6277 % / 67.4211 %
||T1||/||T2|| : 0.0980
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 | | -0.067269 |
| 3 2 | 1 1 | 10 | | -0.067269 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.390162 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.341782 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.390162 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.341782 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.395159 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.395159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.019506
Printed all double excitations greater than 0.199047
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= 1.027836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218389 5.942671
2 0.547231 14.890910
3 1.028208 27.978966
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= 1.028208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218375 5.942280
2 0.547200 14.890066
3 1.028197 27.978651
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.298547898154766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1336 %
Double Excitation Contribution (+/-): 0.0775 % / 99.7889 %
||T1||/||T2|| : 0.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011209 |
| 3 2 | 1 1 | 10 | | -0.011209 |
| 6 7 | 1 1 | 37 | | -0.020398 |
| 6 7 | 5 1 | 41 | | 0.007388 |
| 7 6 | 1 1 | 30 | | 0.020398 |
| 7 6 | 5 1 | 34 | | -0.007388 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.902639 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.400367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.007310
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2912 %
Double Excitation Contribution (+/-): 0.0886 % / 99.6203 %
||T1||/||T2|| : 0.0540
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 | | 0.033213 |
| 3 2 | 1 1 | 10 | | -0.033213 |
| 6 7 | 1 1 | 37 | | 0.013087 |
| 7 6 | 1 1 | 30 | | -0.013087 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.394976 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.897543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.010792
Printed all double excitations greater than 0.199709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0190 %
Double Excitation Contribution (+/-): 31.5818 % / 67.3993 %
||T1||/||T2|| : 0.1015
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 | | -0.069528 |
| 3 2 | 1 1 | 10 | | -0.069528 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.389870 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.341930 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.389870 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.341930 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.395102 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.395102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.020189
Printed all double excitations greater than 0.198978
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= 0.547200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234511 6.381360
2 0.581090 15.812272
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= 0.581090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233509 6.354094
2 0.579046 15.756641
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= 0.579046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233569 6.355747
2 0.579170 15.760025
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= 0.579170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233566 6.355646
2 0.579163 15.759819
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.747581726740179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1437 %
Double Excitation Contribution (+/-): 0.0766 % / 99.7798 %
||T1||/||T2|| : 0.0379
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 | | 0.011909 |
| 3 2 | 1 1 | 10 | | -0.011909 |
| 6 7 | 1 1 | 37 | | -0.021204 |
| 7 6 | 1 1 | 30 | | 0.021204 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.892337 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.422077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.007580
Printed all double excitations greater than 0.199856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3685 %
Double Excitation Contribution (+/-): 0.0884 % / 99.5431 %
||T1||/||T2|| : 0.0608
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 | | 0.037238 |
| 3 2 | 1 1 | 10 | | -0.037238 |
| 6 7 | 1 1 | 37 | | 0.016283 |
| 7 6 | 1 1 | 30 | | -0.016283 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.414412 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.885516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.012141
Printed all double excitations greater than 0.199631
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243052 6.613770
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242811 6.607226
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242817 6.607393
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.083927213266662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1497 %
Double Excitation Contribution (+/-): 0.0761 % / 99.7742 %
||T1||/||T2|| : 0.0387
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 | | 0.012314 |
| 3 2 | 1 1 | 10 | | -0.012314 |
| 6 7 | 1 1 | 37 | | -0.021673 |
| 7 6 | 1 1 | 30 | | 0.021673 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.886975 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.432865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.007739
Printed all double excitations greater than 0.199850
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.893912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4894602083 13.3188897825
2 0.6068600856 16.5135029518
3 0.6768542048 18.4181398220
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.837284233641327
@@ 5 2 -198.719884356273553
@@ 5 3 -198.649890237063630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1508 %
Double Excitation Contribution : 8.8492 %
||T1||/||T2|| : 3.2094
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 | | 0.916236 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.117431 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.152001 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.152001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1029 %
Double Excitation Contribution : 99.8971 %
||T1||/||T2|| : 0.0321
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 | | -0.018134 |
| 3 7 | 1 1 | 90 | | 0.018134 |
| 6 2 | 1 1 | 43 | | -0.011598 |
| 7 3 | 1 1 | 50 | | 0.011598 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.692429 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.692429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.006417
Printed all double excitations greater than 0.199897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1062 %
Double Excitation Contribution : 93.8938 %
||T1||/||T2|| : 0.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.157851 |
| 5 1 | 1 3 | 29 | | 0.185948 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.658261 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.658261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.049421
Printed all double excitations greater than 0.193798
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492754 13.408531
2 0.622763 16.946245
3 0.690407 18.786940
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.690407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492566 13.403399
2 0.621840 16.921131
3 0.689620 18.765505
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.689620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492576 13.403679
2 0.621894 16.922603
3 0.689666 18.766760
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.637078697625242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5148 %
Double Excitation Contribution : 8.4852 %
||T1||/||T2|| : 3.2841
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 | | 0.916976 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.118804 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.145002 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.145002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191327
Printed all double excitations greater than 0.058259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1168 %
Double Excitation Contribution : 99.8832 %
||T1||/||T2|| : 0.0342
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 | | -0.019554 |
| 3 7 | 1 1 | 90 | | 0.019554 |
| 6 2 | 1 1 | 43 | | -0.012215 |
| 7 3 | 1 1 | 50 | | 0.012215 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691540 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.006835
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7641 %
Double Excitation Contribution : 94.2359 %
||T1||/||T2|| : 0.2473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.161877 |
| 5 1 | 1 3 | 29 | | 0.173217 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.658823 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.658823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.048017
Printed all double excitations greater than 0.194150
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= 0.621894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493496 13.428705
2 0.626421 17.045781
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= 0.626421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493436 13.427076
2 0.626125 17.037727
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= 0.626125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493440 13.427176
2 0.626144 17.038257
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.700599985893064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6135 %
Double Excitation Contribution : 8.3865 %
||T1||/||T2|| : 3.3051
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 | | 0.917165 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.119165 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.143053 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.143053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.191430
Printed all double excitations greater than 0.057919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1209 %
Double Excitation Contribution : 99.8791 %
||T1||/||T2|| : 0.0348
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 | | -0.019954 |
| 3 7 | 1 1 | 90 | | 0.019954 |
| 6 2 | 1 1 | 43 | | -0.012399 |
| 7 3 | 1 1 | 50 | | 0.012399 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691279 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.006955
Printed all double excitations greater than 0.199879
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495107 13.472552
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495088 13.472042
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.831655977313602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7828 %
Double Excitation Contribution : 8.2172 %
||T1||/||T2|| : 3.3421
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 | | 0.917418 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.119780 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.139637 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.139637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191607
Printed all double excitations greater than 0.057331
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.415199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1721761980 4.6851526752
2 0.2782986748 7.5728921643
3 0.2802793256 7.6267884138
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.154568243917311
@@ 5 2 -199.048445767135121
@@ 5 3 -199.046465116348514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4243 %
Double Excitation Contribution (+/-): 0.1127 % / 0.4630 %
||T1||/||T2|| : 13.1418
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 | | 0.986813 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003672 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009993 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011201 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010745 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006381 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003835 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004529 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008756 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008756 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003071 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003260 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003301 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013163 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011629 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004827 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004260 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005897 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005897 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008234 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005014 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003364 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003364 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011624 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011389 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004734 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003139 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005885 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004036 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003452 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004525 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004920 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006101 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003217 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003710 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003063 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004125 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007380 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004125 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007380 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004525 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003896 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004920 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006101 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003217 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003710 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003063 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005185 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010366 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005838 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004252 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005478 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003245 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003424 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005838 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004252 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005478 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003245 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003424 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004479 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003095 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003529 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004073 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005210 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006916 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004241 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005520 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003440 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004221 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004093 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003059 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006213 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008557 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005210 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006916 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004241 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005520 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003440 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004221 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004093 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003059 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006213 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008557 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003310 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003310 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008267 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003061 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003216 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003216 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004796 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004248 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009597 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003242 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004574 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003254 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003751 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012494 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004024 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004377 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004624 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003693 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003310 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003310 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003216 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008267 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003061 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003216 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004796 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004248 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009597 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003242 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004574 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003254 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003751 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012494 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004024 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004377 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004624 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.003035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1791 %
Double Excitation Contribution (+/-): 0.0733 % / 99.7477 %
||T1||/||T2|| : 0.0424
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 | | -0.022860 |
| 3 7 | 1 1 | 90 | | 0.022860 |
| 6 2 | 1 1 | 43 | | 0.015603 |
| 7 3 | 1 1 | 50 | | -0.015603 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698648 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.008463
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6674 %
Double Excitation Contribution (+/-): 0.0725 % / 99.2601 %
||T1||/||T2|| : 0.0820
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 | | -0.022500 |
| 3 7 | 1 1 | 90 | | -0.022500 |
| 5 1 | 1 3 | 29 | | -0.068415 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696883 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.016339
Printed all double excitations greater than 0.199331
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172366 4.690324
2 0.281270 7.653756
3 0.283237 7.707267
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172363 4.690238
2 0.281207 7.652031
3 0.283174 7.705550
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.043570667211384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4269 %
Double Excitation Contribution (+/-): 0.1125 % / 0.4606 %
||T1||/||T2|| : 13.1713
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 | | 0.986819 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003671 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009975 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011180 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010736 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006377 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003831 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004527 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008753 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008753 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003067 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003259 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003304 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013150 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011599 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004815 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004260 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005886 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005886 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008227 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005009 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003360 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003360 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011606 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011382 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004731 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003139 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005874 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004031 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003448 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004513 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004910 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006089 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003212 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003705 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003063 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004126 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007375 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004126 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007375 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004513 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003892 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004910 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006089 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003212 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003705 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003063 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005186 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010346 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005841 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004247 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005479 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003249 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003428 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005841 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004247 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005479 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003249 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003428 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004481 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003096 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003532 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004075 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005201 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006914 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004238 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005523 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003440 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004225 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004091 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003058 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006206 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008546 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005201 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006914 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004238 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005523 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003440 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004225 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004091 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003058 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006206 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008546 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003309 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003309 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008253 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003060 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003215 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003215 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004790 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004244 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009580 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003242 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004565 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003254 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003748 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012170 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003977 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004364 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004622 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003692 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003309 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003309 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003215 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008253 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003060 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003215 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004790 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004244 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009580 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003242 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004565 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003254 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003748 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012170 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003977 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004364 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004622 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1818 %
Double Excitation Contribution (+/-): 0.0730 % / 99.7451 %
||T1||/||T2|| : 0.0427
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 | | -0.023084 |
| 3 7 | 1 1 | 90 | | 0.023084 |
| 6 2 | 1 1 | 43 | | 0.015712 |
| 7 3 | 1 1 | 50 | | -0.015712 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698624 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.008528
Printed all double excitations greater than 0.199818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6488 %
Double Excitation Contribution (+/-): 0.0723 % / 99.2789 %
||T1||/||T2|| : 0.0808
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 | | -0.022749 |
| 3 7 | 1 1 | 90 | | -0.022749 |
| 5 1 | 1 3 | 29 | | -0.066831 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696934 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.016110
Printed all double excitations greater than 0.199350
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= 0.281207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172365 4.690296
2 0.281250 7.653215
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.045493968594599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4269 %
Double Excitation Contribution (+/-): 0.1125 % / 0.4606 %
||T1||/||T2|| : 13.1713
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 | | 0.986819 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003671 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009975 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011180 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010736 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006377 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003831 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004527 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008753 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008753 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003067 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003259 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003304 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013150 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011599 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004815 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004260 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005886 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005886 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008227 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005009 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003360 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003360 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011606 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011382 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004731 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003139 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005874 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004031 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003448 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004513 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004910 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006089 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003212 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003705 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003063 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004126 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007375 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004126 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007375 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004513 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003892 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004910 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006089 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003212 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003705 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003063 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005186 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010346 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005841 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004247 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005479 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003249 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003428 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005841 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004247 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005479 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003249 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003428 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004481 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003096 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003532 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004075 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005201 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006914 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004238 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005523 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003440 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004225 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004091 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003058 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006206 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008546 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005201 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006914 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004238 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005523 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003440 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004225 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004091 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003058 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006206 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008546 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003309 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003309 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008253 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003060 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003215 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003215 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004790 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004244 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009580 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003242 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004565 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003254 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003748 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012170 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003977 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004364 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004622 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003692 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003309 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003309 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003215 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008253 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003060 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003215 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004790 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004244 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009580 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003242 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004565 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003254 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003748 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012170 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003977 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004364 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004622 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1818 %
Double Excitation Contribution (+/-): 0.0730 % / 99.7451 %
||T1||/||T2|| : 0.0427
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 | | -0.023084 |
| 3 7 | 1 1 | 90 | | 0.023084 |
| 6 2 | 1 1 | 43 | | 0.015712 |
| 7 3 | 1 1 | 50 | | -0.015712 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698624 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.008528
Printed all double excitations greater than 0.199818
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172508 4.694186
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172508 4.694182
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.154236427051700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4280 %
Double Excitation Contribution (+/-): 0.1124 % / 0.4596 %
||T1||/||T2|| : 13.1840
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 | | 0.986819 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003671 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009960 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011164 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010729 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006374 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003829 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004526 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008747 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008747 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003064 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003258 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003306 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013139 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011569 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004807 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004260 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005878 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005878 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008220 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005005 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003357 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003357 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011592 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011377 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004729 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003138 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005866 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004028 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003446 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004502 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004902 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006081 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003209 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003702 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003062 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004126 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007373 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004126 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007373 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004502 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003889 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004902 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006081 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003209 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003702 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003062 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005188 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010331 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005841 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004243 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005480 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003253 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003431 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005841 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004243 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005480 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003253 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003431 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004482 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003097 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003535 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004077 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005193 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006914 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004235 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005527 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003439 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004229 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004090 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003058 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006199 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008540 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005193 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006914 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004235 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005527 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003439 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004229 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004090 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003058 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006199 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008540 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003308 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003308 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008235 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003060 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003214 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003214 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004786 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004242 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009558 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003242 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004559 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003254 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003748 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012108 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003956 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004355 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004618 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003690 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003308 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003308 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003214 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008235 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003060 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003214 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004786 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004242 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009558 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003242 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004559 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003254 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003748 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012108 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003956 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004355 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004618 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003025
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.882339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1791212204 4.8741363479
2 0.5774977389 15.7145128539
3 0.8793521489 23.9283891794
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.147623221524071
@@ 6 2 -198.749246702994611
@@ 6 3 -198.447392293008789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7299 %
Double Excitation Contribution : 25.2701 %
||T1||/||T2|| : 1.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.859040 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.471739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.172893
Printed all double excitations greater than 0.100539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5236 %
Double Excitation Contribution : 79.4764 %
||T1||/||T2|| : 0.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.437949 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.854719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.090606
Printed all double excitations greater than 0.178299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6641 %
Double Excitation Contribution : 8.3359 %
||T1||/||T2|| : 3.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.945999 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.175665 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.068478 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060645 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.057949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057744
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179141 4.874667
2 0.577594 15.717146
3 0.879352 23.928394
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.447392133494532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7389 %
Double Excitation Contribution : 25.2611 %
||T1||/||T2|| : 1.7201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.859092 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.471641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.172903
Printed all double excitations greater than 0.100521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5193 %
Double Excitation Contribution : 79.4807 %
||T1||/||T2|| : 0.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.437901 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.854744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.090596
Printed all double excitations greater than 0.178304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6663 %
Double Excitation Contribution : 8.3337 %
||T1||/||T2|| : 3.3166
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 | | 0.946013 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.175633 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.068456 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060635 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.057951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191485
Printed all double excitations greater than 0.057736
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= 0.577594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181008 4.925471
2 0.586458 15.958327
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= 0.586458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180955 4.924028
2 0.586219 15.951821
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= 0.586219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180956 4.924065
2 0.586225 15.952000
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.740519221554479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5720 %
Double Excitation Contribution : 24.4280 %
||T1||/||T2|| : 1.7589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.863912 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.462935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.173864
Printed all double excitations greater than 0.098849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1321 %
Double Excitation Contribution : 79.8679 %
||T1||/||T2|| : 0.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.432983 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.856285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.089738
Printed all double excitations greater than 0.178738
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183136 4.983397
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183126 4.983109
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.143618559715350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4900 %
Double Excitation Contribution : 23.5100 %
||T1||/||T2|| : 1.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.869188 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.453158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.174917
Printed all double excitations greater than 0.096974
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.856243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1676207546 4.5611927541
2 0.4916156639 13.3775427129
3 0.8534990132 23.2248895703
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.159123687335892
@@ 6 2 -198.835128778046681
@@ 6 3 -198.473245428728518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5634 %
Double Excitation Contribution (+/-): 0.1348 % / 5.3018 %
||T1||/||T2|| : 4.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.964694 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.212905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6506 %
Double Excitation Contribution (+/-): 1.7282 % / 59.6212 %
||T1||/||T2|| : 0.7937
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 | | -0.144079 |
| 5 2 | 1 1 | 22 | | 0.589983 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.742858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.124339
Printed all double excitations greater than 0.156652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3742 %
Double Excitation Contribution (+/-): 0.6127 % / 2.0131 %
||T1||/||T2|| : 6.0896
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 | | 0.958048 |
| 5 2 | 2 1 | 23 | | 0.213851 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.083309 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032899 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057601 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.043338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032409
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167627 4.561370
2 0.491708 13.380067
3 0.853499 23.224898
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.473245123308914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5657 %
Double Excitation Contribution (+/-): 0.1348 % / 5.2995 %
||T1||/||T2|| : 4.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.964705 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.212851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.194490
Printed all double excitations greater than 0.046623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6477 %
Double Excitation Contribution (+/-): 1.7282 % / 59.6241 %
||T1||/||T2|| : 0.7937
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 | | -0.144082 |
| 5 2 | 1 1 | 22 | | 0.589958 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.742877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.124335
Printed all double excitations greater than 0.156655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3748 %
Double Excitation Contribution (+/-): 0.6124 % / 2.0128 %
||T1||/||T2|| : 6.0904
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 | | 0.958055 |
| 5 2 | 2 1 | 23 | | 0.213841 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.083295 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032897 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057583 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.043341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032405
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= 0.491708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169191 4.603914
2 0.503133 13.690955
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= 0.503133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169146 4.602704
2 0.502807 13.682065
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= 0.502807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169147 4.602723
2 0.502816 13.682311
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.823928731465116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8510 %
Double Excitation Contribution (+/-): 0.1352 % / 5.0137 %
||T1||/||T2|| : 4.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.966211 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.206263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194783
Printed all double excitations greater than 0.045383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9989 %
Double Excitation Contribution (+/-): 1.7449 % / 60.2562 %
||T1||/||T2|| : 0.7829
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 | | -0.148301 |
| 5 2 | 1 1 | 22 | | 0.582916 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.746188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.123286
Printed all double excitations greater than 0.157482
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170414 4.637197
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170414 4.637205
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.156330291003570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0606 %
Double Excitation Contribution (+/-): 0.1356 % / 4.8038 %
||T1||/||T2|| : 4.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.967313 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.201289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044449
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.882339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1791212204 4.8741363479
2 0.5774977389 15.7145128539
3 0.8793521489 23.9283891794
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.147623221524100
@@ 7 2 -198.749246702994611
@@ 7 3 -198.447392293008789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7299 %
Double Excitation Contribution : 25.2701 %
||T1||/||T2|| : 1.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.859040 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.471739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.172893
Printed all double excitations greater than 0.100539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5236 %
Double Excitation Contribution : 79.4764 %
||T1||/||T2|| : 0.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.437949 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.854719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.090606
Printed all double excitations greater than 0.178299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6641 %
Double Excitation Contribution : 8.3359 %
||T1||/||T2|| : 3.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.945999 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.175665 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.068478 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060645 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.057949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057744
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179141 4.874667
2 0.577594 15.717146
3 0.879352 23.928394
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.447392133494532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7389 %
Double Excitation Contribution : 25.2611 %
||T1||/||T2|| : 1.7201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.859092 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.471641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.172903
Printed all double excitations greater than 0.100521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5193 %
Double Excitation Contribution : 79.4807 %
||T1||/||T2|| : 0.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.437901 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.854744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.090596
Printed all double excitations greater than 0.178304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6663 %
Double Excitation Contribution : 8.3337 %
||T1||/||T2|| : 3.3166
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 | | 0.946013 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.175633 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.068456 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060635 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.057951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191485
Printed all double excitations greater than 0.057736
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= 0.577594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181008 4.925471
2 0.586458 15.958327
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= 0.586458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180955 4.924028
2 0.586219 15.951821
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= 0.586219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180956 4.924065
2 0.586225 15.952000
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.740519221554479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5720 %
Double Excitation Contribution : 24.4280 %
||T1||/||T2|| : 1.7589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.863912 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.462935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.173864
Printed all double excitations greater than 0.098849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1321 %
Double Excitation Contribution : 79.8679 %
||T1||/||T2|| : 0.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.432983 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.856285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.089738
Printed all double excitations greater than 0.178738
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183136 4.983397
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183126 4.983109
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.143618559715350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4900 %
Double Excitation Contribution : 23.5100 %
||T1||/||T2|| : 1.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.869188 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.453158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.174917
Printed all double excitations greater than 0.096974
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.856243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1676207546 4.5611927541
2 0.4916156639 13.3775427129
3 0.8534990132 23.2248895703
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.159123687335892
@@ 7 2 -198.835128778046709
@@ 7 3 -198.473245428728518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5634 %
Double Excitation Contribution (+/-): 0.1348 % / 5.3018 %
||T1||/||T2|| : 4.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.964694 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.212905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6506 %
Double Excitation Contribution (+/-): 1.7282 % / 59.6212 %
||T1||/||T2|| : 0.7937
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 | | -0.144079 |
| 5 3 | 1 1 | 25 | | 0.589983 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.742858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.124339
Printed all double excitations greater than 0.156652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3742 %
Double Excitation Contribution (+/-): 0.6127 % / 2.0131 %
||T1||/||T2|| : 6.0896
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 | | 0.958048 |
| 5 3 | 2 1 | 26 | | 0.213851 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.083309 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032899 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057601 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.043338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032409
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167627 4.561370
2 0.491708 13.380067
3 0.853499 23.224898
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.473245123308942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5657 %
Double Excitation Contribution (+/-): 0.1348 % / 5.2995 %
||T1||/||T2|| : 4.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.964705 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.212851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.194490
Printed all double excitations greater than 0.046623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6477 %
Double Excitation Contribution (+/-): 1.7282 % / 59.6241 %
||T1||/||T2|| : 0.7937
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 | | -0.144082 |
| 5 3 | 1 1 | 25 | | 0.589958 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.742877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.124335
Printed all double excitations greater than 0.156655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3748 %
Double Excitation Contribution (+/-): 0.6124 % / 2.0128 %
||T1||/||T2|| : 6.0904
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 | | 0.958055 |
| 5 3 | 2 1 | 26 | | 0.213841 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.083295 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032897 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057583 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.043341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032405
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= 0.491708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169191 4.603914
2 0.503133 13.690955
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= 0.503133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169146 4.602704
2 0.502807 13.682065
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= 0.502807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169147 4.602723
2 0.502816 13.682311
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.823928731465116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8510 %
Double Excitation Contribution (+/-): 0.1352 % / 5.0137 %
||T1||/||T2|| : 4.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.966211 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.206263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194783
Printed all double excitations greater than 0.045383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9989 %
Double Excitation Contribution (+/-): 1.7449 % / 60.2562 %
||T1||/||T2|| : 0.7829
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 | | -0.148301 |
| 5 3 | 1 1 | 25 | | 0.582916 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.746188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.123286
Printed all double excitations greater than 0.157482
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170414 4.637197
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170414 4.637205
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.156330291003570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0606 %
Double Excitation Contribution (+/-): 0.1356 % / 4.8038 %
||T1||/||T2|| : 4.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.967313 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.201289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044449
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.994246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2611050958 7.1050310816
2 0.5985927459 16.2885371931
3 0.9916509500 26.9841950028
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.065639346081156
@@ 8 2 -198.728151696038253
@@ 8 3 -198.335093491896458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0409 %
Double Excitation Contribution : 99.9591 %
||T1||/||T2|| : 0.0202
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 | | -0.010766 |
| 3 6 | 1 1 | 30 | | 0.010766 |
| 6 3 | 1 1 | 17 | | 0.007590 |
| 7 2 | 1 1 | 10 | | -0.007590 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699470 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.004044
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0960 %
Double Excitation Contribution : 99.9040 %
||T1||/||T2|| : 0.0310
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 | | -0.017386 |
| 3 6 | 1 1 | 30 | | -0.017386 |
| 6 3 | 1 1 | 17 | | -0.011269 |
| 7 2 | 1 1 | 10 | | -0.011269 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.692914 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.006197
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7729 %
Double Excitation Contribution : 7.2271 %
||T1||/||T2|| : 3.5829
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 | | 0.673596 |
| 3 6 | 1 1 | 30 | | -0.673586 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.127454 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.127456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192637
Printed all double excitations greater than 0.053767
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.991651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261180 7.107062
2 0.598815 16.294583
3 0.991651 26.984195
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.335093492820761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0409 %
Double Excitation Contribution : 99.9591 %
||T1||/||T2|| : 0.0202
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 | | -0.010769 |
| 3 6 | 1 1 | 30 | | 0.010769 |
| 6 3 | 1 1 | 17 | | 0.007590 |
| 7 2 | 1 1 | 10 | | -0.007590 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699470 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.004045
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0961 %
Double Excitation Contribution : 99.9039 %
||T1||/||T2|| : 0.0310
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 | | -0.017393 |
| 3 6 | 1 1 | 30 | | -0.017393 |
| 6 3 | 1 1 | 17 | | -0.011273 |
| 7 2 | 1 1 | 10 | | -0.011273 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.692904 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.006199
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7746 %
Double Excitation Contribution : 7.2254 %
||T1||/||T2|| : 3.5833
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 | | 0.673604 |
| 3 6 | 1 1 | 30 | | -0.673594 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.127438 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.127440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.053760
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= 0.598815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271565 7.389658
2 0.627918 17.086509
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= 0.627918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270852 7.370259
2 0.626027 17.035065
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= 0.626027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270899 7.371526
2 0.626151 17.038436
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= 0.626151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270896 7.371443
2 0.626143 17.038215
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.700601557801690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0433 %
Double Excitation Contribution : 99.9567 %
||T1||/||T2|| : 0.0208
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 | | -0.011187 |
| 3 6 | 1 1 | 30 | | 0.011187 |
| 6 3 | 1 1 | 17 | | 0.007765 |
| 7 2 | 1 1 | 10 | | -0.007765 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699394 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.004162
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1211 %
Double Excitation Contribution : 99.8789 %
||T1||/||T2|| : 0.0348
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 | | -0.019971 |
| 3 6 | 1 1 | 30 | | -0.019971 |
| 6 3 | 1 1 | 17 | | -0.012395 |
| 7 2 | 1 1 | 10 | | -0.012395 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691283 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.006959
Printed all double excitations greater than 0.199879
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279071 7.593913
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278895 7.589115
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278899 7.589219
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.047845775276443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0452 %
Double Excitation Contribution : 99.9548 %
||T1||/||T2|| : 0.0213
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 | | -0.011501 |
| 3 6 | 1 1 | 30 | | 0.011501 |
| 6 3 | 1 1 | 17 | | 0.007915 |
| 7 2 | 1 1 | 10 | | -0.007915 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699345 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.004253
Printed all double excitations greater than 0.199955
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.968087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2643584054 7.1935581389
2 0.5088207130 13.8457159147
3 0.9657437064 26.2792230444
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.062386036486714
@@ 8 2 -198.817923728930737
@@ 8 3 -198.361000735459299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1656 %
Double Excitation Contribution (+/-): 0.0745 % / 99.7599 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.021713 |
| 3 6 | 1 1 | 30 | | -0.021713 |
| 6 3 | 1 1 | 17 | | 0.015104 |
| 7 2 | 1 1 | 10 | | 0.015104 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698777 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.008138
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2659 %
Double Excitation Contribution (+/-): 0.0927 % / 99.6414 %
||T1||/||T2|| : 0.0516
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 | | 0.027810 |
| 3 6 | 1 1 | 30 | | -0.027810 |
| 6 3 | 1 1 | 17 | | 0.019323 |
| 7 2 | 1 1 | 10 | | -0.019323 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.692478 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.692478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.010312
Printed all double excitations greater than 0.199734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3055 %
Double Excitation Contribution (+/-): 0.5335 % / 2.1609 %
||T1||/||T2|| : 6.0094
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 | | 0.681820 |
| 3 6 | 1 1 | 30 | | 0.681839 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.062008 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.062006 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040678 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.044637 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040677 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.044641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032830
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.965744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264424 7.195353
2 0.509027 13.851335
3 0.965735 26.278976
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.361009826065555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1656 %
Double Excitation Contribution (+/-): 0.0745 % / 99.7599 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.021719 |
| 3 6 | 1 1 | 30 | | -0.021719 |
| 6 3 | 1 1 | 17 | | 0.015103 |
| 7 2 | 1 1 | 10 | | 0.015103 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698777 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.008139
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2661 %
Double Excitation Contribution (+/-): 0.0927 % / 99.6412 %
||T1||/||T2|| : 0.0517
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 | | 0.027824 |
| 3 6 | 1 1 | 30 | | -0.027824 |
| 6 3 | 1 1 | 17 | | 0.019332 |
| 7 2 | 1 1 | 10 | | -0.019332 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.692468 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.692468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.010317
Printed all double excitations greater than 0.199734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3055 %
Double Excitation Contribution (+/-): 0.5335 % / 2.1609 %
||T1||/||T2|| : 6.0094
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 | | 0.681820 |
| 3 6 | 1 1 | 30 | | 0.681839 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.062008 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.062006 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040678 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.044637 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040677 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.044641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032830
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= 0.509027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276143 7.514234
2 0.543138 14.779549
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= 0.543138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275340 7.492375
2 0.540949 14.719966
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= 0.540949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275391 7.493782
2 0.541091 14.723822
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= 0.541091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275388 7.493691
2 0.541081 14.723572
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.785663103480033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1764 %
Double Excitation Contribution (+/-): 0.0735 % / 99.7501 %
||T1||/||T2|| : 0.0420
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 | | -0.022644 |
| 3 6 | 1 1 | 30 | | -0.022644 |
| 6 3 | 1 1 | 17 | | 0.015501 |
| 7 2 | 1 1 | 10 | | 0.015501 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698671 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.008400
Printed all double excitations greater than 0.199824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3415 %
Double Excitation Contribution (+/-): 0.0927 % / 99.5658 %
||T1||/||T2|| : 0.0585
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 | | 0.032446 |
| 3 6 | 1 1 | 30 | | -0.032446 |
| 6 3 | 1 1 | 17 | | 0.021530 |
| 7 2 | 1 1 | 10 | | -0.021530 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690443 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.011687
Printed all double excitations greater than 0.199658
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281375 7.656614
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281247 7.653126
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281250 7.653201
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.045494474679884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1819 %
Double Excitation Contribution (+/-): 0.0731 % / 99.7450 %
||T1||/||T2|| : 0.0427
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 | | -0.023088 |
| 3 6 | 1 1 | 30 | | -0.023088 |
| 6 3 | 1 1 | 17 | | 0.015717 |
| 7 2 | 1 1 | 10 | | 0.015717 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698624 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.008530
Printed all double excitations greater than 0.199818
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7292953707
Total MP2 energy: -199.3010398898
Total CC2 energy: -199.3114219101
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9383829 | 25.53470 | 205951.244 | 88.34 |
| ^1Ag | 2 | 1.0636262 | 28.94274 | 233438.975 | 95.20 |
| ^1Ag | 3 | 1.0835803 | 29.48572 | 237818.389 | 90.31 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8584228 | 23.35887 | 188402.023 | 98.56 |
| ^3Ag | 2 | 0.9904969 | 26.95279 | 217388.934 | 98.80 |
| ^3Ag | 3 | 1.0360582 | 28.19258 | 227388.492 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1277965 | 3.47752 | 28048.087 | 94.55 |
| ^1B3u | 2 | 0.9349787 | 25.44207 | 205204.114 | 90.65 |
| ^1B3u | 3 | 0.9547113 | 25.97902 | 209534.903 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0856046 | 2.32942 | 18788.041 | 98.56 |
| ^3B3u | 2 | 0.9101597 | 24.76671 | 199756.963 | 98.57 |
| ^3B3u | 3 | 0.9339590 | 25.41432 | 204980.310 | 95.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1277965 | 3.47752 | 28048.087 | 94.55 |
| ^1B2u | 2 | 0.9349787 | 25.44207 | 205204.114 | 90.65 |
| ^1B2u | 3 | 0.9547113 | 25.97902 | 209534.903 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0856046 | 2.32942 | 18788.041 | 98.56 |
| ^3B2u | 2 | 0.9101597 | 24.76671 | 199756.963 | 98.57 |
| ^3B2u | 3 | 0.9339590 | 25.41432 | 204980.310 | 95.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0615211 | 28.88546 | 232976.942 | 92.98 |
| ^1B1g | 2 | 1.0630915 | 28.92819 | 233321.606 | 92.25 |
| ^1B1g | 3 | 1.1212115 | 30.50972 | 246077.475 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0360573 | 28.19255 | 227388.283 | 97.98 |
| ^3B1g | 2 | 1.0614511 | 28.88355 | 232961.584 | 96.92 |
| ^3B1g | 3 | 1.1067536 | 30.11630 | 242904.332 | 96.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5154856 | 14.02708 | 113136.000 | 96.80 |
| ^1B1u | 2 | 0.9762613 | 26.56542 | 214264.596 | 93.87 |
| ^1B1u | 3 | 1.0287799 | 27.99452 | 225791.079 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1801015 | 4.90081 | 39527.718 | 99.53 |
| ^3B1u | 2 | 0.9173229 | 24.96163 | 201329.100 | 98.29 |
| ^3B1u | 3 | 0.9535755 | 25.94811 | 209285.620 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2193020 | 5.96751 | 48131.226 | 93.07 |
| ^1B2g | 2 | 0.8598487 | 23.39767 | 188714.982 | 93.38 |
| ^1B2g | 3 | 1.0236811 | 27.85578 | 224672.021 | 91.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1876853 | 5.10718 | 41192.157 | 98.35 |
| ^3B2g | 2 | 0.8395550 | 22.84545 | 184261.024 | 97.60 |
| ^3B2g | 3 | 1.0097813 | 27.47755 | 221621.372 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2193020 | 5.96751 | 48131.226 | 93.07 |
| ^1B3g | 2 | 0.8598487 | 23.39767 | 188714.982 | 93.38 |
| ^1B3g | 3 | 1.0236811 | 27.85578 | 224672.021 | 91.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1876853 | 5.10718 | 41192.157 | 98.35 |
| ^3B3g | 2 | 0.8395550 | 22.84545 | 184261.024 | 97.60 |
| ^3B3g | 3 | 1.0097813 | 27.47755 | 221621.372 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9750771 | 26.53320 | 214004.683 | 94.09 |
| ^1Au | 2 | 0.9762611 | 26.56542 | 214264.542 | 93.87 |
| ^1Au | 3 | 1.2072524 | 32.85101 | 264961.284 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9535739 | 25.94807 | 209285.277 | 97.80 |
| ^3Au | 2 | 0.9755135 | 26.54507 | 214100.456 | 97.46 |
| ^3Au | 3 | 1.1906824 | 32.40012 | 261324.570 | 96.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3730389894
2 ^1Ag -198.2477956700
3 ^1Ag -198.2278415905
1 ^3Ag -198.4529991218
2 ^3Ag -198.3209250361
3 ^3Ag -198.2753637006
1 ^1B3u -199.1836254231
2 ^1B3u -198.3764431627
3 ^1B3u -198.3567106341
1 ^3B3u -199.2258172968
2 ^3B3u -198.4012622108
3 ^3B3u -198.3774628882
1 ^1B2u -199.1836254231
2 ^1B2u -198.3764431627
3 ^1B2u -198.3567106341
1 ^3B2u -199.2258172968
2 ^3B2u -198.4012622108
3 ^3B2u -198.3774628882
1 ^1B1g -198.2499008462
2 ^1B1g -198.2483304408
3 ^1B1g -198.1902104247
1 ^3B1g -198.2753646485
2 ^3B1g -198.2499708228
3 ^3B1g -198.2046683297
1 ^1B1u -198.7959363587
2 ^1B1u -198.3351605672
3 ^1B1u -198.2826420493
1 ^3B1u -199.1313203715
2 ^3B1u -198.3940990253
3 ^3B1u -198.3578464551
1 ^1B2g -199.0921199065
2 ^1B2g -198.4515731767
3 ^1B2g -198.2877408507
1 ^3B2g -199.1237366336
2 ^3B2g -198.4718669038
3 ^3B2g -198.3016406287
1 ^1B3g -199.0921199065
2 ^1B3g -198.4515731767
3 ^1B3g -198.2877408507
1 ^3B3g -199.1237366336
2 ^3B3g -198.4718669038
3 ^3B3g -198.3016406287
1 ^1Au -198.3363448175
2 ^1Au -198.3351608168
3 ^1Au -198.1041694623
1 ^3Au -198.3578480168
2 ^3Au -198.3359084459
3 ^3Au -198.1207395484
Total SCF energy: -198.7292953707
Total RSTAR energy: -199.3114219101
Total CCSD energy: -199.3042013109
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3964782 | 10.78872 | 87016.903 | 0.24 |
| ^1Ag | 2 | 0.7788882 | 21.19463 | 170946.199 | 34.77 |
| ^1Ag | 3 | 0.9413454 | 25.61531 | 206601.428 | 13.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8464335 | 23.03263 | 185770.671 | 97.85 |
| ^3Ag | 2 | 0.9863274 | 26.83933 | 216473.848 | 98.74 |
| ^3Ag | 3 | 1.0386763 | 28.26382 | 227963.094 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1210879 | 3.29497 | 26575.711 | 91.09 |
| ^1B3u | 2 | 0.7919232 | 21.54933 | 173807.043 | 8.01 |
| ^1B3u | 3 | 0.9530098 | 25.93271 | 209161.466 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0818107 | 2.22618 | 17955.364 | 98.11 |
| ^3B3u | 2 | 0.7301092 | 19.86728 | 160240.453 | 17.39 |
| ^3B3u | 3 | 0.9100823 | 24.76460 | 199739.982 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1210879 | 3.29497 | 26575.711 | 91.09 |
| ^1B2u | 2 | 0.7919232 | 21.54933 | 173807.043 | 8.01 |
| ^1B2u | 3 | 0.9530098 | 25.93271 | 209161.466 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0818107 | 2.22618 | 17955.364 | 98.11 |
| ^3B2u | 2 | 0.7301092 | 19.86728 | 160240.453 | 17.39 |
| ^3B2u | 3 | 0.9100823 | 24.76460 | 199739.982 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3918282 | 10.66219 | 85996.360 | 0.06 |
| ^1B1g | 2 | 0.8920727 | 24.27453 | 195787.321 | 0.82 |
| ^1B1g | 3 | 1.0749961 | 29.25213 | 235934.366 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3840634 | 10.45090 | 84292.175 | 0.24 |
| ^3B1g | 2 | 0.8117127 | 22.08783 | 178150.343 | 1.86 |
| ^3B1g | 3 | 1.0396937 | 28.29150 | 228186.378 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5129660 | 13.95851 | 112583.019 | 94.39 |
| ^1B1u | 2 | 0.8677923 | 23.61383 | 190458.398 | 1.25 |
| ^1B1u | 3 | 0.8939119 | 24.32458 | 196190.976 | 11.69 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1640330 | 4.46357 | 36001.086 | 99.49 |
| ^3B1u | 2 | 0.4135731 | 11.25390 | 90768.797 | 0.30 |
| ^3B1u | 3 | 0.4151993 | 11.29815 | 91125.713 | 0.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1987469 | 5.40818 | 43619.898 | 85.27 |
| ^1B2g | 2 | 0.7150483 | 19.45745 | 156934.963 | 14.05 |
| ^1B2g | 3 | 0.8823388 | 24.00966 | 193650.978 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1782220 | 4.84967 | 39115.203 | 97.15 |
| ^3B2g | 2 | 0.6388496 | 17.38398 | 140211.277 | 28.20 |
| ^3B2g | 3 | 0.8562427 | 23.29955 | 187923.550 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1987469 | 5.40818 | 43619.898 | 85.27 |
| ^1B3g | 2 | 0.7150483 | 19.45745 | 156934.963 | 14.05 |
| ^1B3g | 3 | 0.8823388 | 24.00966 | 193650.978 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1782220 | 4.84967 | 39115.203 | 97.15 |
| ^3B3g | 2 | 0.6388496 | 17.38398 | 140211.277 | 28.20 |
| ^3B3g | 3 | 0.8562427 | 23.29955 | 187923.550 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4113671 | 11.19387 | 90284.640 | 0.07 |
| ^1Au | 2 | 0.8677923 | 23.61383 | 190458.397 | 1.25 |
| ^1Au | 3 | 0.9942464 | 27.05482 | 218211.859 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4135729 | 11.25389 | 90768.764 | 0.30 |
| ^3Au | 2 | 0.7821724 | 21.28399 | 171666.991 | 2.13 |
| ^3Au | 3 | 0.9680871 | 26.34299 | 212470.555 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9077231238
2 ^1Ag -198.5253131113
3 ^1Ag -198.3628559347
1 ^3Ag -198.4577678448
2 ^3Ag -198.3178738747
3 ^3Ag -198.2655250180
1 ^1B3u -199.1831134588
2 ^1B3u -198.5122781452
3 ^1B3u -198.3511915413
1 ^3B3u -199.2223906518
2 ^3B3u -198.5740920805
3 ^3B3u -198.3941189833
1 ^1B2u -199.1831134588
2 ^1B2u -198.5122781452
3 ^1B2u -198.3511915413
1 ^3B2u -199.2223906518
2 ^3B2u -198.5740920805
3 ^3B2u -198.3941189833
1 ^1B1g -198.9123730609
2 ^1B1g -198.4121286320
3 ^1B1g -198.2292052334
1 ^3B1g -198.9201379002
2 ^3B1g -198.4924886165
3 ^3B1g -198.2645076608
1 ^1B1u -198.7912353290
2 ^1B1u -198.4364089888
3 ^1B1u -198.4102894411
1 ^3B1u -199.1401682929
2 ^3B1u -198.8906282364
3 ^3B1u -198.8890020064
1 ^1B2g -199.1054544290
2 ^1B2g -198.5891530006
3 ^1B2g -198.4218625238
1 ^3B2g -199.1259793322
2 ^3B2g -198.6653517217
3 ^3B2g -198.4479586095
1 ^1B3g -199.1054544290
2 ^1B3g -198.5891530006
3 ^1B3g -198.4218625238
1 ^3B3g -199.1259793322
2 ^3B3g -198.6653517217
3 ^3B3g -198.4479586095
1 ^1Au -198.8928342196
2 ^1Au -198.4364089963
3 ^1Au -198.3099549168
1 ^3Au -198.8906283898
2 ^3Au -198.5220289425
3 ^3Au -198.3361142239
Total SCF energy: -198.7292953707
Total RSTAR energy: -199.3042013109
Total CC3 energy: -199.3267444419
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2543708 | 6.92178 | 55827.944 | 0.08 |
| ^1Ag | 2 | 0.2620874 | 7.13176 | 57521.541 | 0.15 |
| ^1Ag | 3 | 0.7615808 | 20.72367 | 167147.663 | 4.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8429628 | 22.93819 | 185008.958 | 97.07 |
| ^3Ag | 2 | 0.9836044 | 26.76524 | 215876.201 | 97.93 |
| ^3Ag | 3 | 1.0286841 | 27.99192 | 225770.054 | 77.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1166846 | 3.17515 | 25609.306 | 87.42 |
| ^1B3u | 2 | 0.6530704 | 17.77095 | 143332.377 | 9.56 |
| ^1B3u | 3 | 0.9488087 | 25.81840 | 208239.427 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0815720 | 2.21969 | 17902.983 | 97.42 |
| ^3B3u | 2 | 0.5885051 | 16.01404 | 129161.945 | 19.19 |
| ^3B3u | 3 | 0.9044735 | 24.61198 | 198508.980 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1166846 | 3.17515 | 25609.306 | 87.42 |
| ^1B2u | 2 | 0.6530704 | 17.77095 | 143332.377 | 9.56 |
| ^1B2u | 3 | 0.9488087 | 25.81840 | 208239.427 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0815720 | 2.21969 | 17902.983 | 97.42 |
| ^3B2u | 2 | 0.5885051 | 16.01404 | 129161.945 | 19.19 |
| ^3B2u | 3 | 0.9044735 | 24.61198 | 198508.980 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2543712 | 6.92179 | 55828.031 | 0.04 |
| ^1B1g | 2 | 0.6553431 | 17.83279 | 143831.194 | 0.12 |
| ^1B1g | 3 | 1.0397670 | 28.29350 | 228202.469 | 0.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2428172 | 6.60739 | 53292.221 | 0.15 |
| ^3B1g | 2 | 0.5791627 | 15.75982 | 127111.522 | 0.37 |
| ^3B1g | 3 | 1.0281965 | 27.97865 | 225663.055 | 1.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4950885 | 13.47204 | 108659.357 | 91.78 |
| ^1B1u | 2 | 0.6261445 | 17.03826 | 137422.822 | 0.12 |
| ^1B1u | 3 | 0.6896657 | 18.76676 | 151364.134 | 5.76 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1725080 | 4.69418 | 37861.133 | 99.43 |
| ^3B1u | 2 | 0.2812505 | 7.65321 | 61727.343 | 0.18 |
| ^3B1u | 3 | 0.2831738 | 7.70555 | 62149.459 | 0.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1831259 | 4.98311 | 40191.485 | 76.49 |
| ^1B2g | 2 | 0.5862252 | 15.95200 | 128661.563 | 20.13 |
| ^1B2g | 3 | 0.8793523 | 23.92839 | 192995.522 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1704142 | 4.63720 | 37401.583 | 95.06 |
| ^3B2g | 2 | 0.5028157 | 13.68231 | 110355.292 | 38.00 |
| ^3B2g | 3 | 0.8534993 | 23.22490 | 187321.447 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1831259 | 4.98311 | 40191.485 | 76.49 |
| ^1B3g | 2 | 0.5862252 | 15.95200 | 128661.563 | 20.13 |
| ^1B3g | 3 | 0.8793523 | 23.92839 | 192995.522 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1704142 | 4.63720 | 37401.583 | 95.06 |
| ^3B3g | 2 | 0.5028157 | 13.68231 | 110355.292 | 38.00 |
| ^3B3g | 3 | 0.8534993 | 23.22490 | 187321.447 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2788987 | 7.58922 | 61211.181 | 0.05 |
| ^1Au | 2 | 0.6261429 | 17.03821 | 137422.477 | 0.12 |
| ^1Au | 3 | 0.9916509 | 26.98419 | 217642.224 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2812500 | 7.65320 | 61727.232 | 0.18 |
| ^3Au | 2 | 0.5410813 | 14.72357 | 118753.626 | 0.34 |
| ^3Au | 3 | 0.9657346 | 26.27898 | 211954.247 | 97.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0723736080
2 ^1Ag -199.0646570141
3 ^1Ag -198.5651636434
1 ^3Ag -198.4837815975
2 ^3Ag -198.3431400858
3 ^3Ag -198.2980603774
1 ^1B3u -199.2100598563
2 ^1B3u -198.6736740725
3 ^1B3u -198.3779357919
1 ^3B3u -199.2451724508
2 ^3B3u -198.7382393149
3 ^3B3u -198.4222709709
1 ^1B2u -199.2100598563
2 ^1B2u -198.6736740725
3 ^1B2u -198.3779357919
1 ^3B2u -199.2451724508
2 ^3B2u -198.7382393149
3 ^3B2u -198.4222709709
1 ^1B1g -199.0723732121
2 ^1B1g -198.6714012954
3 ^1B1g -198.2869774762
1 ^3B1g -199.0839272133
2 ^3B1g -198.7475817267
3 ^3B1g -198.2985478982
1 ^1B1u -198.8316559773
2 ^1B1u -198.7005999859
3 ^1B1u -198.6370786976
1 ^3B1u -199.1542364271
2 ^3B1u -199.0454939686
3 ^3B1u -199.0435706672
1 ^1B2g -199.1436185597
2 ^1B2g -198.7405192216
3 ^1B2g -198.4473921335
1 ^3B2g -199.1563302910
2 ^3B2g -198.8239287315
3 ^3B2g -198.4732451233
1 ^1B3g -199.1436185597
2 ^1B3g -198.7405192216
3 ^1B3g -198.4473921335
1 ^3B3g -199.1563302910
2 ^3B3g -198.8239287315
3 ^3B3g -198.4732451233
1 ^1Au -199.0478457753
2 ^1Au -198.7006015578
3 ^1Au -198.3350934928
1 ^3Au -199.0454944747
2 ^3Au -198.7856631035
3 ^3Au -198.3610098261
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 25593.094 5031.535
Date and time (Linux) : Wed Oct 9 11:34:51 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 6 minutes 34 seconds
Total wall time used in DALTON: 1 hour 23 minutes 52 seconds
Date and time (Linux) : Wed Oct 9 11:34:51 2019
Host name : nazare077.cluster
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