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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:44:55 2019
Host name : nazare073.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 1.00000000 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 1.0000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
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: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.640189 0.000000 1.000000 0.000000
IC 10.640189 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 47497.18 MHz ( 1.584335 cm-1)
@ Nuclear repulsion energy : 40.500000000000 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: 0.36 seconds
Total wall time used in HERMIT: 0.11 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
-26.398767 -2.018553 -0.749297
Huckel EHT eigenvalues for symmetry : 2
-0.863517
Huckel EHT eigenvalues for symmetry : 3
-0.863517
Huckel EHT eigenvalues for symmetry : 5
-26.399299 -1.359688 -0.444796
Huckel EHT eigenvalues for symmetry : 6
-0.596483
Huckel EHT eigenvalues for symmetry : 7
-0.596483
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:44:55 2019
Host name : nazare073.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.268378809 3.43D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993176
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.600169917 7.82D-01 -3.32D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.988909
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.620210845 1.89D-01 -2.00D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994831
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.621882155 5.03D-02 -1.67D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992817
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.621996874 6.18D-03 -1.15D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993270
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.621998695 7.47D-04 -1.82D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993221
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.621998727 7.60D-05 -3.15D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993225
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.621998727 7.27D-06 -3.85D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993225
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.621998727 7.01D-07 -3.18D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.621998727076 7.01D-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 -26.38774730 -2.08224786 -0.90043637 0.68693571 0.86731859
1.93417417 2.84194484 3.32623054 4.32417766 6.66900430
7.00504200 8.70375024 9.20214037 10.83866582 13.80736564
22.28723368
2 B3u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841
7.15461022 8.80938329 9.14140873
3 B2u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841
7.15461022 8.80938329 9.14140873
4 B1g 1.93417417 6.66900430 8.70375024
5 B1u -26.38694307 -1.36812797 0.48370656 0.88748257 1.35852187
2.48765110 3.05583549 3.58988025 6.74942554 8.13172771
8.25124425 8.98555508 10.67908457 13.52735886 17.04738213
22.25917987
6 B2g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276
8.91707376 9.21676884 10.22655364
7 B3g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276
8.91707376 9.21676884 10.22655364
8 Au 2.48765110 8.13172771 8.98555508
E(LUMO) : 0.48370656 au (symmetry 5)
- E(HOMO) : -0.55293039 au (symmetry 6)
------------------------------------------
gap : 1.03663695 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.153 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.621998727076
@ Nuclear repulsion: 40.500000000000
@ Electronic energy: -239.121998727076
@ Final gradient norm: 0.000000701186
Date and time (Linux) : Wed Oct 9 11:44:55 2019
Host name : nazare073.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 0.7036 -0.0060 0.0028 0.0340 -0.0343 0.0000 -0.1936
2 F :s -0.0111 0.6274 0.2435 -0.2011 -0.0987 0.0000 -0.8899
3 F :s 0.0041 -0.0030 -0.0123 -0.5191 -0.0486 -0.0000 0.5619
4 F :s 0.0011 -0.0925 0.1695 2.0064 -0.0306 -0.0000 -0.8817
5 F :pz -0.0040 -0.2337 0.6554 -0.1274 0.0525 0.0000 0.3612
6 F :pz 0.0023 0.0180 -0.0071 -0.0956 0.8437 0.0000 -1.0895
7 F :pz 0.0013 0.0591 -0.0642 0.0755 -1.1409 0.0000 0.5599
8 F :dxx 0.0008 -0.0024 0.0022 -0.0501 0.0049 0.0035 0.0713
9 F :dyy 0.0008 -0.0024 0.0022 -0.0501 0.0049 -0.0035 0.0713
10 F :dzz 0.0009 0.0070 -0.0092 -0.0535 -0.0118 -0.0000 0.0483
11 F :dxx 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 -0.3258 0.6616
12 F :dyy 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 0.3258 0.6616
13 F :dzz 0.0014 0.0138 -0.0271 -0.3805 -0.0498 -0.0000 0.0081
14 F :fxxz 0.0000 0.0004 -0.0019 0.0032 -0.0588 0.0093 0.0716
15 F :fyyz 0.0000 0.0004 -0.0019 0.0032 -0.0588 -0.0093 0.0716
16 F :fzzz 0.0000 -0.0042 0.0034 0.0083 -0.0547 -0.0000 0.0684
Orbital 8 9 10 11 12 13
1 F :s -0.6600 -0.1265 -0.0000 0.0973 -0.0000 -0.1858
2 F :s -2.9719 -0.5904 -0.0000 0.0785 -0.0000 -0.5784
3 F :s 0.8072 0.0328 0.0000 -0.0690 0.0000 0.2554
4 F :s -0.2842 0.2797 0.0000 -0.2343 -0.0000 0.1119
5 F :pz -0.5778 2.4696 0.0000 0.6204 0.0000 -0.3772
6 F :pz 1.1877 -3.7082 0.0000 0.2024 -0.0000 3.5515
7 F :pz -0.1383 -0.2739 0.0000 -0.1932 -0.0000 -0.4432
8 F :dxx 0.1217 0.0092 0.0004 -0.1179 -0.4070 0.1638
9 F :dyy 0.1217 0.0092 -0.0004 -0.1179 0.4070 0.1638
10 F :dzz 0.1243 -0.0041 0.0000 0.2187 0.0000 -0.1581
11 F :dxx 0.5617 -0.0023 -0.0435 0.1489 0.1843 -0.0076
12 F :dyy 0.5617 -0.0023 0.0435 0.1489 -0.1843 -0.0076
13 F :dzz 0.8171 0.1961 -0.0000 -0.0969 0.0000 0.1118
14 F :fxxz -0.0882 0.2301 -0.3322 0.0514 0.0101 -0.6107
15 F :fyyz -0.0882 0.2301 0.3322 0.0514 -0.0101 -0.6107
16 F :fzzz -0.0681 0.3045 -0.0000 -0.2281 -0.0000 -0.4948
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433
2 F :px 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256
3 F :px -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951
4 F :dxz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410
5 F :dxz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021
6 F :fxxx -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455
7 F :fxyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455
8 F :fxzz 0.0047 0.0611 0.0041 -0.2982 0.4638 0.0000 -0.4726
Orbital 8
1 F :px 0.0476
2 F :px 0.2997
3 F :px -0.0529
4 F :dxz 0.7970
5 F :dxz -0.3615
6 F :fxxx -0.1037
7 F :fxyy -0.1037
8 F :fxzz 0.0566
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433
2 F :py 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256
3 F :py -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951
4 F :dyz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410
5 F :dyz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021
6 F :fxxy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455
7 F :fyyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455
8 F :fyzz 0.0047 0.0611 0.0041 -0.2982 0.4638 -0.0000 -0.4726
Orbital 8
1 F :py 0.0476
2 F :py 0.2997
3 F :py -0.0529
4 F :dyz 0.7970
5 F :dyz -0.3615
6 F :fxxy -0.1037
7 F :fyyy -0.1037
8 F :fyzz 0.0566
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0069 -0.0007 0.8140
2 F :dxy 0.6517 0.0871 -0.3686
3 F :fxyz -0.0186 0.6645 -0.0201
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7028 0.0038 0.0091 0.0322 0.1504 0.0000 -0.1274
2 F :s -0.0143 0.7094 -0.3453 0.1723 0.8126 0.0000 -0.5726
3 F :s 0.0051 0.0013 0.0050 -0.1891 0.8601 -0.0000 0.2634
4 F :s -0.0017 0.0683 -1.8880 -0.0584 -8.9282 -0.0000 2.2972
5 F :pz -0.0048 0.2038 0.4621 -0.7258 -0.2226 -0.0000 -0.8754
6 F :pz 0.0068 -0.0261 -0.0411 -0.2237 -0.0396 -0.0000 -0.0919
7 F :pz 0.0031 -0.0437 1.5027 1.1606 3.2734 -0.0000 -1.2102
8 F :dxx 0.0010 0.0016 -0.0066 -0.0203 0.0601 -0.0014 0.0383
9 F :dyy 0.0010 0.0016 -0.0066 -0.0203 0.0601 0.0014 0.0383
10 F :dzz 0.0009 -0.0023 0.0101 -0.0148 0.0769 -0.0000 0.0064
11 F :dxx 0.0020 0.0041 0.0210 -0.0899 0.6856 0.3908 -0.0486
12 F :dyy 0.0020 0.0041 0.0210 -0.0899 0.6856 -0.3908 -0.0486
13 F :dzz 0.0003 -0.0028 -0.0503 -0.3032 0.5761 0.0000 1.1093
14 F :fxxz -0.0003 0.0005 0.0067 0.0136 -0.0064 0.0041 -0.0241
15 F :fyyz -0.0003 0.0005 0.0067 0.0136 -0.0064 -0.0041 -0.0241
16 F :fzzz -0.0000 0.0013 0.0156 0.0313 0.0146 -0.0000 -0.0911
Orbital 8 9 10 11 12
1 F :s -0.4689 0.0668 -0.0000 0.0475 -0.0000
2 F :s -2.3050 0.3283 -0.0000 0.3460 -0.0000
3 F :s 1.2625 -0.5005 -0.0000 -0.0264 0.0000
4 F :s -5.5281 -0.0454 0.0000 1.8783 -0.0000
5 F :pz 0.0224 -2.4646 0.0000 0.6403 -0.0000
6 F :pz -0.1471 5.5393 -0.0000 0.1591 0.0000
7 F :pz 1.7441 0.8628 -0.0000 -1.2805 0.0000
8 F :dxx 0.1433 -0.0300 0.1295 0.1496 0.3944
9 F :dyy 0.1433 -0.0300 -0.1295 0.1496 -0.3944
10 F :dzz 0.1329 -0.0690 -0.0000 -0.3416 0.0000
11 F :dxx 1.1824 -0.2288 -0.0165 -0.2655 -0.2475
12 F :dyy 1.1824 -0.2288 0.0165 -0.2655 0.2475
13 F :dzz 0.8496 -1.1919 -0.0000 0.6260 -0.0000
14 F :fxxz 0.0065 -0.1125 -0.3604 -0.1434 0.1407
15 F :fyyz 0.0065 -0.1125 0.3604 -0.1434 -0.1407
16 F :fzzz -0.0029 -0.3652 -0.0000 -0.3704 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927
2 F :px 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908
3 F :px 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516
4 F :dxz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327
5 F :dxz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464
6 F :fxxx 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867
7 F :fxyy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867
8 F :fxzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359
Orbital 8
1 F :px -0.7449
2 F :px 2.2114
3 F :px 0.2233
4 F :dxz 0.2912
5 F :dxz -0.9890
6 F :fxxx -0.3399
7 F :fxyy -0.3399
8 F :fxzz 0.4273
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927
2 F :py 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908
3 F :py 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516
4 F :dyz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327
5 F :dyz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464
6 F :fxxy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867
7 F :fyyy 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867
8 F :fyzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359
Orbital 8
1 F :py -0.7449
2 F :py 2.2114
3 F :py 0.2233
4 F :dyz 0.2912
5 F :dyz -0.9890
6 F :fxxy -0.3399
7 F :fyyy -0.3399
8 F :fyzz 0.4273
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0028 -0.2590 -0.7888
2 F :dxy 0.7816 0.0331 0.4951
3 F :fxyz 0.0081 0.7207 -0.2813
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:44:55 2019
Host name : nazare073.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3877
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3869
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.1099058459914204
Iter. 1: Coupled cluster CC2 energy : -199.1098779146983304
Iter. 2: Coupled cluster CC2 energy : -199.1125993589330392
Iter. 3: Coupled cluster CC2 energy : -199.1128001696303329
Iter. 4: Coupled cluster CC2 energy : -199.1127646745788695
Iter. 5: Coupled cluster CC2 energy : -199.1127667804065311
Iter. 6: Coupled cluster CC2 energy : -199.1127682730799222
Iter. 7: Coupled cluster CC2 energy : -199.1127682103455925
Iter. 8: Coupled cluster CC2 energy : -199.1127682073690153
CC2 energy converged to within 0.10D-07 is -199.112768207369
Final 2-norm of the CC vector function: 1.06389797D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6219987271
Total MP2 energy: -199.1099058460
Total CC2 energy: -199.1127682074
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0560172843 28.7356920546
2 1.1251292956 30.6163255498
3 1.1679717009 31.7821266996
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.056750923099798
@@ 1 2 -197.987638911720808
@@ 1 3 -197.944796506467156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3474 %
Double Excitation Contribution : 2.6526 %
||T1||/||T2|| : 6.0580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.689402 |
| 7 7 | 1 1 | 62 | | 0.689402 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.033864 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.033864 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.036029 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.036029 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | 0.035293 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.035293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3527 %
Double Excitation Contribution : 3.6473 %
||T1||/||T2|| : 5.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.380984 |
| 6 6 | 1 1 | 55 | | 0.602633 |
| 7 7 | 1 1 | 62 | | 0.602633 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.053384 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.039330 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.039330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7989 %
Double Excitation Contribution : 3.2011 %
||T1||/||T2|| : 5.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.867146 |
| 2 2 | 1 1 | 27 | | -0.203959 |
| 3 3 | 1 1 | 34 | | -0.203959 |
| 6 6 | 1 1 | 55 | | 0.218306 |
| 7 7 | 1 1 | 62 | | 0.218306 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.041872 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.041872 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.039942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035783
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9800554627 26.6686657425
2 1.0275335001 27.9606088585
3 1.1211865004 30.5090366341
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.132712744673682
@@ 1 2 -198.085234707316744
@@ 1 3 -197.991581706942128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.3110 % / 0.3609 %
||T1||/||T2|| : 12.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.214825 |
| 2 2 | 1 1 | 27 | | 0.224591 |
| 3 3 | 1 1 | 34 | | 0.224591 |
| 6 6 | 1 1 | 55 | | 0.634953 |
| 7 7 | 1 1 | 62 | | 0.634953 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1086 %
Double Excitation Contribution (+/-): 0.2801 % / 0.6113 %
||T1||/||T2|| : 10.5444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.682215 |
| 7 7 | 1 1 | 62 | | -0.682215 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.028296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9959 %
Double Excitation Contribution (+/-): 0.3353 % / 0.6688 %
||T1||/||T2|| : 9.9296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.945370 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.023149 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021075 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021075 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.026067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020041
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5021571150 13.6643901907
2 0.8855961607 24.0982973831
3 1.1313653229 30.7860164832
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.610611092343646
@@ 2 2 -198.227172046688509
@@ 2 3 -197.981402884472004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4873 %
Double Excitation Contribution : 2.5127 %
||T1||/||T2|| : 6.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.931493 |
| 5 6 | 2 1 | 39 | | -0.314049 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.034967 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048565 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.033812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.031703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4667 %
Double Excitation Contribution : 3.5333 %
||T1||/||T2|| : 5.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.299313 |
| 5 6 | 2 1 | 39 | | 0.926135 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.038916 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.053060 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046653 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196435
Printed all double excitations greater than 0.037594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4896 %
Double Excitation Contribution : 4.5104 %
||T1||/||T2|| : 4.6012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.968982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052380 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.046539 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.058299 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.060421 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.074520 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.048565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042476
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4418518882 12.0234014940
2 0.8613211936 23.4377419266
3 1.0989564443 29.9041260364
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.670916319157925
@@ 2 2 -198.251447013793211
@@ 2 3 -198.013811763049176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1847 %
Double Excitation Contribution (+/-): 0.2476 % / 0.5677 %
||T1||/||T2|| : 11.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.923566 |
| 5 6 | 2 1 | 39 | | -0.357763 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023629 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.019449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8222 %
Double Excitation Contribution (+/-): 0.3760 % / 0.8018 %
||T1||/||T2|| : 9.1599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.340695 |
| 5 6 | 2 1 | 39 | | 0.915729 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022922 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023236 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.024955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4594 %
Double Excitation Contribution (+/-): 0.5253 % / 1.0153 %
||T1||/||T2|| : 7.9944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.960333 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.033961 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.026740 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.027791 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.029516 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.036705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5021571150 13.6643901907
2 0.8855961607 24.0982973831
3 1.1313653229 30.7860164832
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.610611092343646
@@ 3 2 -198.227172046688509
@@ 3 3 -197.981402884472004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4873 %
Double Excitation Contribution : 2.5127 %
||T1||/||T2|| : 6.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.931493 |
| 5 7 | 2 1 | 42 | | -0.314049 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048565 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.033812 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.034967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.031703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4667 %
Double Excitation Contribution : 3.5333 %
||T1||/||T2|| : 5.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.299313 |
| 5 7 | 2 1 | 42 | | 0.926135 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046653 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.053060 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.038916 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196435
Printed all double excitations greater than 0.037594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4896 %
Double Excitation Contribution : 4.5104 %
||T1||/||T2|| : 4.6012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.968982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052380 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.046539 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.048565 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.058299 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.060421 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.074520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042476
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4418518882 12.0234014940
2 0.8613211936 23.4377419266
3 1.0989564443 29.9041260364
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.670916319157925
@@ 3 2 -198.251447013793211
@@ 3 3 -198.013811763049176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1847 %
Double Excitation Contribution (+/-): 0.2476 % / 0.5677 %
||T1||/||T2|| : 11.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.923566 |
| 5 7 | 2 1 | 42 | | -0.357763 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023629 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.019449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8222 %
Double Excitation Contribution (+/-): 0.3760 % / 0.8018 %
||T1||/||T2|| : 9.1599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.340695 |
| 5 7 | 2 1 | 42 | | 0.915729 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023236 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022922 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.024955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4594 %
Double Excitation Contribution (+/-): 0.5253 % / 1.0153 %
||T1||/||T2|| : 7.9944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.960333 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.026740 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.033961 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.027791 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.029516 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.036705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0524020146 28.6373155630
2 1.0560174756 28.7356972623
3 1.2440282121 33.8517296475
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.060366192754657
@@ 4 2 -198.056750731719802
@@ 4 3 -197.868739995267447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2090 %
Double Excitation Contribution : 2.7910 %
||T1||/||T2|| : 5.9016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.686342 |
| 7 6 | 1 1 | 24 | | -0.686336 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | 0.034730 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.034731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9991 %
Double Excitation Contribution : 3.0009 %
||T1||/||T2|| : 5.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.688167 |
| 7 6 | 1 1 | 24 | | 0.688167 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.037638 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037638 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.035231 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.035231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4808 %
Double Excitation Contribution : 4.5192 %
||T1||/||T2|| : 4.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.684634 |
| 3 2 | 1 1 | 7 | | 0.684650 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.044474 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.054449 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.045407 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.044471 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.054449 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.045407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042517
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0275332253 27.9606013832
2 1.0534639952 28.6662135255
3 1.2318400925 33.5200740420
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.085234982030642
@@ 4 2 -198.059304212142308
@@ 4 3 -197.880928114879652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1086 %
Double Excitation Contribution (+/-): 0.2801 % / 0.6113 %
||T1||/||T2|| : 10.5443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.682215 |
| 7 6 | 1 1 | 24 | | 0.682214 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005429 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004496 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005100 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006815 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004875 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005429 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006815 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004875 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005100 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004798 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004365 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005414 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004497 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005414 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004798 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004365 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004220 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006833 |
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004403 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006464 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006464 |
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004403 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006833 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008054 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004662 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011656 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012157 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005040 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008082 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003951 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | 0.003847 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004511 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005285 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007841 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007561 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009315 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014969 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013466 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013327 |
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.003781 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005089 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004662 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013466 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008054 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008082 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003951 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | 0.003847 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.004511 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005089 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005285 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.007841 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007561 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009315 |
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.003781 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013327 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014969 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011656 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012157 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005040 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006511 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006511 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.005742 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008656 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004696 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004013 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007276 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.005742 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008656 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004696 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.004013 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008133 |
| 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | 0.003878 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007276 |
| 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | 0.003878 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012157 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.011626 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015477 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016544 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.003866 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012115 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008329 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004762 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012157 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.011626 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.015477 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016544 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.003865 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009939 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006973 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004230 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008133 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009939 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006973 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004230 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012115 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008329 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004762 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005645 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.003777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9638 %
Double Excitation Contribution (+/-): 0.3193 % / 0.7169 %
||T1||/||T2|| : 9.7726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.692828 |
| 7 6 | 1 1 | 24 | | 0.692830 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | -0.005564 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.006015 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005569 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | -0.005036 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | -0.007201 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.005036 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005564 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.007201 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005036 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005036 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | 0.004513 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004949 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004475 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.004475 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.006015 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.005569 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | -0.004475 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | 0.004949 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004475 |
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.006014 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.005569 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.005569 |
| 8 5 6 6 | 3 5 1 1 | 40 42 | (-) 2254 | 0.004260 |
| 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | 0.004410 |
| 8 5 6 6 | 2 6 1 1 | 39 43 | (-) 2307 | 0.004260 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007367 |
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004807 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.008255 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.008255 |
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | -0.004806 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.007367 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008590 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004781 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012622 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012713 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005243 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008310 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004626 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005451 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008083 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007790 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009594 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018009 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014331 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014637 |
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004151 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005681 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | -0.004781 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | -0.014330 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.008590 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | -0.008309 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004626 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.005681 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | 0.005451 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | -0.008083 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007790 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009594 |
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | -0.004151 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.014637 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018009 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012622 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | -0.012713 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | 0.005243 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006870 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | -0.006870 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006099 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009138 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004981 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004211 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007650 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | 0.006099 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | -0.009138 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | 0.004981 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004211 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | -0.010215 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | -0.007650 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.013078 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.012586 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.016483 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017557 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.013164 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008875 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004999 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.013078 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.012585 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.016483 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.017557 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | -0.010733 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.007284 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | -0.004084 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.010215 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.010733 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007284 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004084 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | -0.013164 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.008876 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | -0.004999 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007252 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004868 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004387 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.007252 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.004868 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.004387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.004072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2777 %
Double Excitation Contribution (+/-): 0.5953 % / 1.1270 %
||T1||/||T2|| : 7.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.682666 |
| 3 2 | 1 1 | 7 | | 0.682560 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.027862 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.027867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026247
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8796378291 23.9361629339
2 0.8824504157 24.0126973090
3 0.9910501781 26.9678471688
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.233130378244823
@@ 5 2 -198.230317791627328
@@ 5 3 -198.121718029226400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9826 %
Double Excitation Contribution : 3.0174 %
||T1||/||T2|| : 5.6693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.511801 |
| 3 7 | 1 1 | 63 | | 0.511801 |
| 5 1 | 1 2 | 15 | | 0.627531 |
| 5 1 | 2 2 | 16 | | -0.202255 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040344 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040344 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.044699 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.042118 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.034742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0456 %
Double Excitation Contribution : 2.9544 %
||T1||/||T2|| : 5.7313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.694761 |
| 3 7 | 1 1 | 63 | | -0.694761 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036611 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | 0.036611 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.056806 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.056806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6209 %
Double Excitation Contribution : 3.3791 %
||T1||/||T2|| : 5.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.449071 |
| 3 7 | 1 1 | 63 | | -0.449071 |
| 5 1 | 1 2 | 15 | | 0.726288 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057040 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.040173 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036765
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7968278237 21.6827880592
2 0.8278841168 22.5278727841
3 0.8610625686 23.4307043827
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.315940383695960
@@ 5 2 -198.284884090547735
@@ 5 3 -198.251705638778446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.1948 % / 0.4469 %
||T1||/||T2|| : 12.4424
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 | | 0.906519 |
| 5 1 | 2 2 | 16 | | -0.389492 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003359 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004193 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.007296 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.005135 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004003 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005913 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.003480 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.006580 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006217 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004167 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004167 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013623 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.014627 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004466 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.006416 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005838 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004232 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.010062 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.010062 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014262 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007009 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.004929 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.004929 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.005165 |
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003352 |
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003352 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005352 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005913 |
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.005103 |
| 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003449 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009603 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006627 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.005759 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.004883 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008233 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009832 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004132 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004861 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005219 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003440 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003313 |
| 1 1 5 1 | 1 1 1 1 | 43 1 | (+) 43 | -0.003364 |
| 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003684 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.005759 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.004883 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003716 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008233 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009832 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004132 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004861 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005219 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003440 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003313 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004002 |
| 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003684 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003737 |
| 2 1 6 1 | 5 1 1 2 | 60 14 | (+) 957 | -0.003447 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004002 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003775 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.007083 |
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004675 |
| 3 1 7 1 | 6 3 1 2 | 68 16 | (-) 1103 | -0.003422 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.006281 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.006281 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009954 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003318 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004193 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003781 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.003538 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009794 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012956 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.004807 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004193 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003781 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.003538 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009794 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012956 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.004807 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.003923 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | -0.003588 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003586 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005564 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004212 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005808 |
| 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | 0.003804 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.005416 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007130 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008443 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004568 |
| 2 6 5 5 | 7 4 1 1 | 38 34 | (+) 6512 | 0.003401 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003640 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003640 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.003923 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | -0.003588 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003586 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005564 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004212 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005808 |
| 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | 0.003804 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.005416 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007130 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008443 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004568 |
| 4 7 6 5 | 3 4 1 1 | 41 34 | (+) 9431 | 0.003401 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003640 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.3372 % / 0.5054 %
||T1||/||T2|| : 10.8479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.688471 |
| 3 7 | 1 1 | 63 | | 0.688471 |
+-----------------------------------------------------------------------------+
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.019107 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.019107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0165 %
Double Excitation Contribution (+/-): 0.3244 % / 0.6591 %
||T1||/||T2|| : 10.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.699678 |
| 3 7 | 1 1 | 63 | | -0.699678 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022643 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019834
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7609691035 20.7070226476
2 0.8555038003 23.2794426040
3 0.9540722056 25.9616253514
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.351799103856507
@@ 6 2 -198.257264407033432
@@ 6 3 -198.158696001739003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7587 %
Double Excitation Contribution : 3.2413 %
||T1||/||T2|| : 5.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.973091 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.037668 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051050 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.048845 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044179 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038181 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.050787 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.041290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3630 %
Double Excitation Contribution : 3.6370 %
||T1||/||T2|| : 5.1474
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 | 15 | | 0.922878 |
| 5 2 | 2 1 | 16 | | -0.303311 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.067150 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.051605 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.047214 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.043892 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7901 %
Double Excitation Contribution : 3.2099 %
||T1||/||T2|| : 5.4912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.966115 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.036123 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.049654 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.039614 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.052872 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.044203 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042234 |
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035832
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7418396691 20.1864842581
2 0.8029963814 21.8506430532
3 0.9450788211 25.7169029098
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.370928538267151
@@ 6 2 -198.309771825979880
@@ 6 3 -198.167689386263163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9280 %
Double Excitation Contribution (+/-): 0.3618 % / 0.7101 %
||T1||/||T2|| : 9.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.981746 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025320 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023462 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021641 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.022937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9329 %
Double Excitation Contribution (+/-): 0.2988 % / 0.7683 %
||T1||/||T2|| : 9.6285
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 | 15 | | 0.914953 |
| 5 2 | 2 1 | 16 | | -0.359575 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.031924 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.024331 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.022677 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.020951 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.024552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9056 %
Double Excitation Contribution (+/-): 0.3558 % / 0.7386 %
||T1||/||T2|| : 9.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.980137 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024461 |
| 6 1 1 1 | 2 7 2 2 | 9 20 | (+) 4761 | 0.023055 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.025005 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.022216 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020923
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7609691035 20.7070226476
2 0.8555038003 23.2794426040
3 0.9540722056 25.9616253514
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.351799103856507
@@ 7 2 -198.257264407033432
@@ 7 3 -198.158696001739003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7587 %
Double Excitation Contribution : 3.2413 %
||T1||/||T2|| : 5.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.973091 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.037668 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051050 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.048845 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038181 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044179 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.041290 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.050787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3630 %
Double Excitation Contribution : 3.6370 %
||T1||/||T2|| : 5.1474
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 | 18 | | 0.922878 |
| 5 3 | 2 1 | 19 | | -0.303311 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.067150 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.047214 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.051605 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052510 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.043892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7901 %
Double Excitation Contribution : 3.2099 %
||T1||/||T2|| : 5.4912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.966115 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.036123 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.049654 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.039614 |
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036695 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042234 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.044203 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.052872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035832
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7418396691 20.1864842581
2 0.8029963814 21.8506430532
3 0.9450788211 25.7169029098
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.370928538267151
@@ 7 2 -198.309771825979851
@@ 7 3 -198.167689386263163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9280 %
Double Excitation Contribution (+/-): 0.3618 % / 0.7101 %
||T1||/||T2|| : 9.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.981746 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025320 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023462 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021641 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.022937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9329 %
Double Excitation Contribution (+/-): 0.2988 % / 0.7683 %
||T1||/||T2|| : 9.6285
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 | 18 | | 0.914953 |
| 5 3 | 2 1 | 19 | | -0.359575 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.031924 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.024331 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.022677 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.024552 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.020951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9056 %
Double Excitation Contribution (+/-): 0.3558 % / 0.7386 %
||T1||/||T2|| : 9.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.980137 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024461 |
| 1 1 7 1 | 10 10 1 2 | 51 23 | (+) 6963 | 0.023055 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021410 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.022216 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.025005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020923
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8824502365 24.0126924311
2 0.8832789145 24.0352419083
3 1.4172000765 38.5639757828
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.230317970887938
@@ 8 2 -198.229489292821512
@@ 8 3 -197.695568130912449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0457 %
Double Excitation Contribution : 2.9543 %
||T1||/||T2|| : 5.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694774 |
| 3 6 | 1 1 | 24 | | 0.694749 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036612 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1582 %
Double Excitation Contribution : 2.8418 %
||T1||/||T2|| : 5.8471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.694844 |
| 3 6 | 1 1 | 24 | | 0.694852 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036529 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | 0.036529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4798 %
Double Excitation Contribution : 4.5202 %
||T1||/||T2|| : 4.5960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.689764 |
| 7 2 | 1 1 | 7 | | 0.689706 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.053520 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.053525 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.043056 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.043059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042521
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8610637528 23.4307366072
2 0.8844101428 24.0660241961
3 1.4041979690 38.2101704408
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.251704454550747
@@ 8 2 -198.228358064525509
@@ 8 3 -197.708570238386585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0165 %
Double Excitation Contribution (+/-): 0.3244 % / 0.6590 %
||T1||/||T2|| : 10.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.699679 |
| 3 6 | 1 1 | 24 | | 0.699678 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009391 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009391 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004318 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.004318 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005146 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005146 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018024 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018024 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006236 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005797 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006236 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005796 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013107 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.013107 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004112 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006524 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007253 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004112 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.006523 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007253 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009418 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007739 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006172 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007739 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009418 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007810 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007810 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011604 |
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004157 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009359 |
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004157 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014408 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005200 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009061 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007398 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007775 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009359 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004401 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004401 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011604 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004020 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004633 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005162 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005162 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004021 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004633 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007398 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007775 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007590 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009061 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.006319 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013566 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016971 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005546 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005142 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007406 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005070 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005428 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005394 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005188 |
| 1 7 6 5 | 5 2 1 1 | 43 32 | (+) 4270 | -0.004029 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004580 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004792 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004200 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004902 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007181 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004752 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.006319 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.013566 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016971 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005546 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007407 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005070 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005142 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005393 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005188 |
| 4 6 6 5 | 2 2 1 1 | 40 32 | (+) 7183 | -0.004029 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004580 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005428 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004200 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004902 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004792 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004752 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006172 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007590 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004949 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011761 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.005989 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004052 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004425 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004749 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007772 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006978 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007509 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.015334 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012559 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014409 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013384 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005200 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006010 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004949 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012559 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005989 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004052 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004425 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004749 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007773 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006978 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007509 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006010 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013384 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.015335 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.003967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9257 %
Double Excitation Contribution (+/-): 0.3516 % / 0.7227 %
||T1||/||T2|| : 9.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.701173 |
| 3 6 | 1 1 | 24 | | 0.701175 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009581 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009581 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004393 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004393 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005257 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005256 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018445 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.018445 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006811 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006410 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006811 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006409 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013510 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.013510 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004176 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007011 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007768 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004176 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.007011 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.007769 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009708 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007947 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006520 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007948 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009708 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007965 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007965 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.013902 |
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004219 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.010821 |
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | 0.004219 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015381 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005868 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009284 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007964 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.008020 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.010821 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004914 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004232 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.004914 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.013902 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004665 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004205 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005279 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005279 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004665 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.004205 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007964 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.008020 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007783 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009284 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.006453 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013948 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.017389 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005623 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005139 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007557 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005139 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004630 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.005483 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005262 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004630 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004847 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004392 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004847 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.005552 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.005427 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004365 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.006453 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.013948 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.017389 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005623 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007558 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005139 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005139 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005483 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005262 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004630 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004630 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004392 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004847 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004847 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.004365 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006520 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007783 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005003 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011949 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006069 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004475 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004829 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007897 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007082 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007623 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.015789 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004233 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015029 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015381 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013817 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005868 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006091 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.005004 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.015030 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.006069 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004475 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004829 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.007897 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007082 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007623 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006091 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.013817 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.015789 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.004146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3162 %
Double Excitation Contribution (+/-): 0.5702 % / 1.1136 %
||T1||/||T2|| : 7.6413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.698408 |
| 7 2 | 1 1 | 7 | | 0.698478 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.027132 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.027130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025952
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.1127682073690153
Iter. 1: Coupled cluster CCSD energy : -199.1107018916039806
Iter. 2: Coupled cluster CCSD energy : -199.1159949666316322
Iter. 3: Coupled cluster CCSD energy : -199.1163006425923072
Iter. 4: Coupled cluster CCSD energy : -199.1163342520221988
Iter. 5: Coupled cluster CCSD energy : -199.1163437217211083
Iter. 6: Coupled cluster CCSD energy : -199.1163404389701554
Iter. 7: Coupled cluster CCSD energy : -199.1163397214805570
Iter. 8: Coupled cluster CCSD energy : -199.1163395992770404
Iter. 9: Coupled cluster CCSD energy : -199.1163395695800205
Iter. 10: Coupled cluster CCSD energy : -199.1163395655669888
CCSD energy converged to within 0.10D-07 is -199.116339565567
Final 2-norm of the CC vector function: 2.34263809D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6219987271
Total RSTAR energy: -199.1127682074
Total CCSD energy: -199.1163395656
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0551217122 28.7113222998
2 1.1218200576 30.5262766025
3 1.1705248065 31.8516002381
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.061217853336245
@@ 1 2 -197.994519507940680
@@ 1 3 -197.945814759024898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0082 %
Double Excitation Contribution : 3.9918 %
||T1||/||T2|| : 4.9042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.680728 |
| 7 7 | 1 1 | 62 | | 0.680728 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.040411 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040411 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.048793 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.056369 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.048793 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.056369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195968
Printed all double excitations greater than 0.039959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6758 %
Double Excitation Contribution : 10.3242 %
||T1||/||T2|| : 2.9472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.428860 |
| 5 5 | 1 1 | 41 | | -0.280179 |
| 6 6 | 1 1 | 55 | | 0.545782 |
| 7 7 | 1 1 | 62 | | 0.545782 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.132232 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.115625 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.132232 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.115625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.189395
Printed all double excitations greater than 0.064263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2499 %
Double Excitation Contribution : 4.7501 %
||T1||/||T2|| : 4.4779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.855944 |
| 6 6 | 1 1 | 55 | | 0.238296 |
| 7 7 | 1 1 | 62 | | 0.238296 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.056363 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.052346 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.056363 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.052346 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.044255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.043590
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9793528462 26.6495465757
2 1.0286187158 27.9901390807
3 1.1207986421 30.4984824711
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.136986719344662
@@ 1 2 -198.087720849783778
@@ 1 3 -197.995540923506383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3433 %
Double Excitation Contribution (+/-): 0.2971 % / 0.3596 %
||T1||/||T2|| : 12.2996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.218235 |
| 2 2 | 1 1 | 27 | | 0.240590 |
| 3 3 | 1 1 | 34 | | 0.240590 |
| 6 6 | 1 1 | 55 | | 0.627630 |
| 7 7 | 1 1 | 62 | | 0.627630 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1409 %
Double Excitation Contribution (+/-): 0.2142 % / 0.6449 %
||T1||/||T2|| : 10.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.676417 |
| 7 7 | 1 1 | 62 | | -0.676417 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.029595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9903 %
Double Excitation Contribution (+/-): 0.2624 % / 0.7472 %
||T1||/||T2|| : 9.9017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.942170 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.021237 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.020676 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.020676 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.026694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020096
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5025172112 13.6741889054
2 0.8884909596 24.1770688686
3 1.1348798581 30.8816518508
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.613822354393392
@@ 2 2 -198.227848605972696
@@ 2 3 -197.981459707471998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1131 %
Double Excitation Contribution : 2.8869 %
||T1||/||T2|| : 5.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.926475 |
| 5 6 | 2 1 | 39 | | -0.322161 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.043047 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050577 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197092
Printed all double excitations greater than 0.033982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0405 %
Double Excitation Contribution : 3.9595 %
||T1||/||T2|| : 4.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.310086 |
| 5 6 | 2 1 | 39 | | 0.918243 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.044306 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.063871 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.049583 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.050553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8973 %
Double Excitation Contribution : 5.1027 %
||T1||/||T2|| : 4.3125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.963395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052832 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.049963 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.055055 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.078879 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.084011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045179
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4402673410 11.9802837698
2 0.8631796531 23.4883131827
3 1.1010408520 29.9608456536
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.676072224611232
@@ 2 2 -198.253159912468192
@@ 2 3 -198.015298713604523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1098 %
Double Excitation Contribution (+/-): 0.2085 % / 0.6817 %
||T1||/||T2|| : 10.5513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.919065 |
| 5 6 | 2 1 | 39 | | -0.367390 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.019592 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024901 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.023390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.2987 % / 0.9071 %
||T1||/||T2|| : 9.0516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.353309 |
| 5 6 | 2 1 | 39 | | 0.907200 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022216 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025836 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.022487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution (+/-): 0.4468 % / 1.1855 %
||T1||/||T2|| : 7.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.953064 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031153 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.029218 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030953 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.039363 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025552
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5025172112 13.6741889054
2 0.8884909596 24.1770688686
3 1.1348798581 30.8816518508
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.613822354393392
@@ 3 2 -198.227848605972667
@@ 3 3 -197.981459707471998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1131 %
Double Excitation Contribution : 2.8869 %
||T1||/||T2|| : 5.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.926475 |
| 5 7 | 2 1 | 42 | | -0.322161 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050577 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037397 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.043047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197092
Printed all double excitations greater than 0.033982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0405 %
Double Excitation Contribution : 3.9595 %
||T1||/||T2|| : 4.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.310086 |
| 5 7 | 2 1 | 42 | | 0.918243 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.044306 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.049583 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.063871 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.050553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8973 %
Double Excitation Contribution : 5.1027 %
||T1||/||T2|| : 4.3125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.963395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052832 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.049963 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.055055 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.078879 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.084011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045179
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4402673410 11.9802837698
2 0.8631796531 23.4883131827
3 1.1010408520 29.9608456536
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.676072224611232
@@ 3 2 -198.253159912468192
@@ 3 3 -198.015298713604551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1098 %
Double Excitation Contribution (+/-): 0.2085 % / 0.6817 %
||T1||/||T2|| : 10.5513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.919065 |
| 5 7 | 2 1 | 42 | | -0.367390 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024901 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.019592 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.023390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.2987 % / 0.9071 %
||T1||/||T2|| : 9.0516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.353309 |
| 5 7 | 2 1 | 42 | | 0.907200 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025836 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022216 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.022487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution (+/-): 0.4468 % / 1.1855 %
||T1||/||T2|| : 7.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.953064 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.029218 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031153 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030953 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.039363 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025552
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0542786879 28.6883824419
2 1.0551220610 28.7113317915
3 1.1899026320 32.3788976917
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.062060877628511
@@ 4 2 -198.061217504521153
@@ 4 3 -197.926436933569875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0470 %
Double Excitation Contribution : 2.9530 %
||T1||/||T2|| : 5.7327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.680829 |
| 7 6 | 1 1 | 24 | | -0.680829 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035408 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035408 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035408 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1305 %
Double Excitation Contribution : 4.8695 %
||T1||/||T2|| : 4.4200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.677610 |
| 7 6 | 1 1 | 24 | | 0.677610 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.097138 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.056111 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.056111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8427 %
Double Excitation Contribution : 96.1573 %
||T1||/||T2|| : 0.1999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.111612 |
| 3 2 | 1 1 | 7 | | 0.111612 |
| 6 7 | 1 1 | 31 | | 0.081582 |
| 7 6 | 1 1 | 24 | | 0.081582 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.818301 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.320816 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.320816 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.213193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.039205
Printed all double excitations greater than 0.196120
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0286182240 27.9901256979
2 1.0515347417 28.6137158675
3 1.1583711387 31.5208821141
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.087721341594801
@@ 4 2 -198.064804823831167
@@ 4 3 -197.957968426823186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1409 %
Double Excitation Contribution (+/-): 0.2143 % / 0.6449 %
||T1||/||T2|| : 10.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.676416 |
| 7 6 | 1 1 | 24 | | 0.676417 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005827 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004378 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005406 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.004965 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004907 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005827 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.004965 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004907 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005406 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005866 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004465 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005957 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004378 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005957 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005866 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004465 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003760 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004125 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.003879 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.003879 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005526 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.003831 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.003831 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005526 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007158 |
| 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003771 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005135 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.009677 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012200 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004106 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.009829 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005155 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003811 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005086 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008982 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006653 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009104 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016308 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014416 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013284 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004141 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005135 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014416 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007158 |
| 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003771 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.009829 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005155 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003811 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004141 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005086 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008982 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006653 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009104 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013284 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016308 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.009677 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012200 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004106 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004150 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004150 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.003777 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.003777 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004376 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004376 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004021 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007709 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004487 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.003762 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006349 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004021 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007709 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004487 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.003762 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006860 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006349 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.011272 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.011626 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013329 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016033 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.003966 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011294 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007469 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004671 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.011272 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.011626 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013329 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016033 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.003966 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008005 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005783 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006860 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008005 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005783 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011294 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007469 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004671 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006062 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.003708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3011 %
Double Excitation Contribution (+/-): 0.2388 % / 1.4601 %
||T1||/||T2|| : 7.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.686101 |
| 7 6 | 1 1 | 24 | | 0.686101 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.064874 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.034775 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.034775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9314 %
Double Excitation Contribution (+/-): 0.5172 % / 84.5514 %
||T1||/||T2|| : 0.4190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.157322 |
| 3 2 | 1 1 | 7 | | 0.157322 |
| 6 7 | 1 1 | 31 | | -0.222692 |
| 7 6 | 1 1 | 24 | | 0.222692 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.777523 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301230 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.077282
Printed all double excitations greater than 0.184465
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8826327030 24.0176575982
2 0.8845014116 24.0685077461
3 0.9951984388 27.0807270824
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.233706862546057
@@ 5 2 -198.231838153936366
@@ 5 3 -198.121141126799756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6862 %
Double Excitation Contribution : 3.3138 %
||T1||/||T2|| : 5.4016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.496135 |
| 3 7 | 1 1 | 63 | | 0.496135 |
| 5 1 | 1 2 | 15 | | 0.646700 |
| 5 1 | 2 2 | 16 | | -0.209154 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.037010 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.037010 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050542 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040198 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8027 %
Double Excitation Contribution : 3.1973 %
||T1||/||T2|| : 5.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693220 |
| 3 7 | 1 1 | 63 | | -0.693220 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.057937 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037272 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.057937 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2088 %
Double Excitation Contribution : 3.7912 %
||T1||/||T2|| : 5.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.468009 |
| 3 7 | 1 1 | 63 | | -0.468009 |
| 5 1 | 1 2 | 15 | | 0.697787 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.060900 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.040227 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038942
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7904185563 21.5083830229
2 0.8283580852 22.5407701193
3 0.8628292220 23.4787774666
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.325921009238442
@@ 5 2 -198.287981480383763
@@ 5 3 -198.253510343596645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2621 %
Double Excitation Contribution (+/-): 0.1660 % / 0.5720 %
||T1||/||T2|| : 11.5980
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 | | 0.898866 |
| 5 1 | 2 2 | 16 | | -0.400217 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006111 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.007687 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006319 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003481 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005968 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004725 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004251 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003944 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008320 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005830 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005464 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005464 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013283 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.012724 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006067 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.006761 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005374 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004008 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.010543 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.003861 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.010543 |
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.003861 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016530 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008867 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.004917 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.004917 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006438 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004138 |
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003581 |
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003581 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006110 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004176 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005968 |
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004416 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008958 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007951 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.003960 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004414 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008101 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010187 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004524 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004148 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.004914 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003538 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.003960 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004414 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004376 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008101 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010187 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004524 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004148 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.004914 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003538 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004527 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003706 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004527 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003708 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010251 |
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004409 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005608 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003579 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005608 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003579 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010391 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004600 |
| 3 5 7 5 | 3 5 1 1 | 65 45 | (-) 3101 | -0.003516 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005005 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003720 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.003438 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009923 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013965 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006350 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004105 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005005 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003720 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.003438 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009923 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004105 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013965 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006350 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007098 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006253 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.004692 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.007092 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005285 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005065 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004225 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.003967 |
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003455 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005531 |
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003455 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005953 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008305 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005611 |
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | -0.003460 |
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.003968 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004892 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004630 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004630 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007098 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006253 |
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003455 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.004692 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.007092 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005285 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005065 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004225 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.003967 |
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003455 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005531 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005953 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008305 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005611 |
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | -0.003460 |
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.003968 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004630 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004892 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.003436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1761 %
Double Excitation Contribution (+/-): 0.2916 % / 0.5323 %
||T1||/||T2|| : 10.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.686445 |
| 3 7 | 1 1 | 63 | | 0.686445 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.008625 |
| 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005403 |
| 5 1 1 1 | 11 3 2 1 | 25 3 | (-) 163 | 0.003811 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.014330 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.014330 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.015565 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.015565 |
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.003905 |
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.003905 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.008625 |
| 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005403 |
| 6 1 2 1 | 4 3 1 1 | 32 3 | (-) 170 | 0.003811 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.007045 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004876 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005840 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.007045 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004876 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005840 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003787 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.003894 |
| 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.005532 |
| 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.006689 |
| 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.003894 |
| 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.005532 |
| 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004526 |
| 1 5 5 5 | 8 6 1 1 | 50 46 | (-) 3155 | -0.003786 |
| 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004526 |
| 2 5 6 5 | 2 6 1 1 | 57 46 | (-) 3162 | -0.003786 |
| 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.003761 |
| 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004380 |
| 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.005399 |
| 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.007536 |
| 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005320 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.010413 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.013129 |
| 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004282 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006418 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006797 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.003948 |
| 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.005746 |
| 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008185 |
| 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006877 |
| 1 6 5 6 | 1 1 1 1 | 43 55 | (-) 3769 | 0.003670 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005283 |
| 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.006757 |
| 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005486 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004267 |
| 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004420 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.017043 |
| 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.003761 |
| 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004380 |
| 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.005399 |
| 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.007536 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006418 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006797 |
| 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005320 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.016401 |
| 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.005896 |
| 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.006757 |
| 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005486 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.003948 |
| 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.005746 |
| 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008185 |
| 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006877 |
| 1 7 5 7 | 1 1 1 1 | 43 62 | (-) 4252 | 0.003670 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005283 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004267 |
| 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004420 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.013129 |
| 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004282 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.017043 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.004811 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.003896 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.011353 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.016205 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.005364 |
| 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.004282 |
| 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005348 |
| 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.006719 |
| 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004642 |
| 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004642 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006109 |
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.004610 |
| 1 6 6 5 | 2 2 1 1 | 40 32 | (+) 6406 | -0.003749 |
| 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005265 |
| 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005265 |
| 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.005783 |
| 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.003718 |
| 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004278 |
| 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004278 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.004811 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.003896 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.011353 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.016205 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.005364 |
| 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.004282 |
| 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005348 |
| 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004642 |
| 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.006719 |
| 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004642 |
| 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005265 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006109 |
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.004610 |
| 1 7 7 5 | 2 2 1 1 | 43 32 | (+) 9325 | -0.003749 |
| 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005265 |
| 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004278 |
| 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.005783 |
| 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.003718 |
| 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004278 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.006689 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.016401 |
| 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.005896 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.010413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.003631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0366 %
Double Excitation Contribution (+/-): 0.2541 % / 0.7093 %
||T1||/||T2|| : 10.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.698908 |
| 3 7 | 1 1 | 63 | | -0.698908 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021155 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019630
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7640800422 20.7916755950
2 0.8482608524 23.0823519656
3 0.9562055999 26.0196779629
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.352259523383850
@@ 6 2 -198.268078713142074
@@ 6 3 -198.160133965654978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5012 %
Double Excitation Contribution : 3.4988 %
||T1||/||T2|| : 5.2518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.970432 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.038522 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049343 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.048762 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045433 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037763 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057886 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.041673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4605 %
Double Excitation Contribution : 5.5395 %
||T1||/||T2|| : 4.1294
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 | 15 | | 0.906709 |
| 5 2 | 2 1 | 16 | | -0.313134 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.081251 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.082753 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.057982 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.050613 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048552 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194382
Printed all double excitations greater than 0.047072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4693 %
Double Excitation Contribution : 3.5307 %
||T1||/||T2|| : 5.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.960742 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.045060 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046890 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.058357 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.043995 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037581
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7443674572 20.2552688714
2 0.7989603340 21.7408166164
3 0.9459835180 25.7415209648
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.371972108360296
@@ 6 2 -198.317379231589314
@@ 6 3 -198.170356047560404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.2928 % / 0.7577 %
||T1||/||T2|| : 9.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.978562 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024982 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024296 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024992 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6974 %
Double Excitation Contribution (+/-): 0.2353 % / 1.0673 %
||T1||/||T2|| : 8.7046
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 | 15 | | 0.903921 |
| 5 2 | 2 1 | 16 | | -0.372710 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038336 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.033639 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025111 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.2853 % / 0.8350 %
||T1||/||T2|| : 9.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.977587 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.023057 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026887 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.022615 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021168
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7640800422 20.7916755950
2 0.8482608524 23.0823519656
3 0.9562055999 26.0196779629
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.352259523383822
@@ 7 2 -198.268078713142074
@@ 7 3 -198.160133965654950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5012 %
Double Excitation Contribution : 3.4988 %
||T1||/||T2|| : 5.2518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.970432 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.038522 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049343 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.048762 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037763 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045433 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.041673 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4605 %
Double Excitation Contribution : 5.5395 %
||T1||/||T2|| : 4.1294
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 | 18 | | 0.906709 |
| 5 3 | 2 1 | 19 | | -0.313134 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.081251 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.057982 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.082753 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.050613 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074204 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194382
Printed all double excitations greater than 0.047072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4693 %
Double Excitation Contribution : 3.5307 %
||T1||/||T2|| : 5.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.960742 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046890 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.045060 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042961 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.043995 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.058357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037581
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7443674572 20.2552688714
2 0.7989603340 21.7408166164
3 0.9459835180 25.7415209648
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.371972108360268
@@ 7 2 -198.317379231589314
@@ 7 3 -198.170356047560375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.2928 % / 0.7577 %
||T1||/||T2|| : 9.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.978562 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024982 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024296 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021479 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6974 %
Double Excitation Contribution (+/-): 0.2353 % / 1.0673 %
||T1||/||T2|| : 8.7046
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 | 18 | | 0.903921 |
| 5 3 | 2 1 | 19 | | -0.372710 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038336 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.033639 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031958 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.2853 % / 0.8350 %
||T1||/||T2|| : 9.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.977587 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.023057 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023355 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.022615 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021168
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8845013095 24.0685049673
2 0.8852594995 24.0891363655
3 1.3872528054 37.7490690846
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.231838256055681
@@ 8 2 -198.231080066102265
@@ 8 3 -197.729086760146402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8027 %
Double Excitation Contribution : 3.1973 %
||T1||/||T2|| : 5.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.693221 |
| 3 6 | 1 1 | 24 | | 0.693221 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.035810 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.035810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9351 %
Double Excitation Contribution : 3.0649 %
||T1||/||T2|| : 5.6239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.693387 |
| 3 6 | 1 1 | 24 | | 0.693386 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.035233 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | 0.035233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3057 %
Double Excitation Contribution : 85.6943 %
||T1||/||T2|| : 0.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | -0.266900 |
| 7 2 | 1 1 | 7 | | 0.266900 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.557716 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.224798 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.227494 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.557716 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.227494 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.224797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.075646
Printed all double excitations greater than 0.185142
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8628261081 23.4786927345
2 0.8861642614 24.1137561889
3 1.3872452695 37.7488640221
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.253513457446530
@@ 8 2 -198.230175304210661
@@ 8 3 -197.729094296056815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0365 %
Double Excitation Contribution (+/-): 0.2541 % / 0.7094 %
||T1||/||T2|| : 10.1385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698909 |
| 3 6 | 1 1 | 24 | | 0.698909 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008900 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008900 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004169 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.004169 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005299 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005299 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017804 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017804 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005277 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004852 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005277 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004852 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013580 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.013580 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004197 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006264 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.007513 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004197 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.006264 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007513 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008154 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.005961 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005961 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008154 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006626 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006626 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010443 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006788 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.011959 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004435 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008255 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006118 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006721 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006788 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004139 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004139 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010443 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003966 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005085 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005085 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.003966 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006118 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006721 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006818 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008255 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004822 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004081 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013063 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015065 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.006176 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.004447 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005968 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005383 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005783 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005171 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005968 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007048 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005065 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004717 |
| 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | 0.003936 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005257 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006278 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004141 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005401 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.003951 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004058 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007211 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005321 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004822 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004081 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.013063 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015065 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.006176 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.004447 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005968 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005783 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005171 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005383 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007048 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005065 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004717 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005968 |
| 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.003936 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006278 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004141 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005401 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005257 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.003951 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004058 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005321 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006818 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005580 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011490 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007199 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004296 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005020 |
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004006 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004422 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008792 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006184 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007112 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017282 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013587 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.011960 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014103 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004435 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005100 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005580 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013587 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007199 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004296 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005020 |
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004006 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004422 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008792 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006184 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007112 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005100 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014103 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017282 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.003926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9402 %
Double Excitation Contribution (+/-): 0.2826 % / 0.7771 %
||T1||/||T2|| : 9.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.700458 |
| 3 6 | 1 1 | 24 | | 0.700458 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008901 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008901 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004221 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004221 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005239 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005239 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017950 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.017950 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005831 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005516 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.005831 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005516 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.013714 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.013714 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004206 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.006662 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008196 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004206 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.006662 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.008196 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008502 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006129 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006129 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.008502 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007140 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007140 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.013238 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.008046 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.012781 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005150 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008384 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.006644 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006668 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008046 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004756 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.004756 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.013238 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005218 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005218 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006644 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006668 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.006949 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008384 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004705 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.013178 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015067 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006209 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005454 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.005872 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005454 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004953 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.007555 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005357 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004953 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005436 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.005641 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005436 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.008843 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.005986 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.008562 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.007834 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.004686 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.004924 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004705 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.013178 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.015068 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006209 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005872 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005454 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005454 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007555 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005357 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004953 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004953 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.005641 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005436 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005436 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.005986 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.004924 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.007834 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006949 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005641 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011463 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007215 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004391 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005119 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004292 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008993 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006090 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007031 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017735 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.016655 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.012781 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014351 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005150 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005164 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.005641 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.016655 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007215 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.004391 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005119 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004292 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.008993 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006090 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007031 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005164 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.014351 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.017735 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.004118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7545 %
Double Excitation Contribution (+/-): 0.4703 % / 34.7752 %
||T1||/||T2|| : 1.3554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.567405 |
| 7 2 | 1 1 | 7 | | 0.567370 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.348323 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | 0.139174 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | 0.146218 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.348329 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | 0.146220 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | 0.139177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.160940
Printed all double excitations greater than 0.118736
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.1163395655669888
Iter. 1: Coupled cluster CC3 energy : -199.1282678510069957
Iter. 2: Coupled cluster CC3 energy : -199.1279596550079134
Iter. 3: Coupled cluster CC3 energy : -199.1281720722774651
Iter. 4: Coupled cluster CC3 energy : -199.1281879887650064
Iter. 5: Coupled cluster CC3 energy : -199.1281811758895230
Iter. 6: Coupled cluster CC3 energy : -199.1281817238888152
Iter. 7: Coupled cluster CC3 energy : -199.1281816294005296
Iter. 8: Coupled cluster CC3 energy : -199.1281815845286189
Iter. 9: Coupled cluster CC3 energy : -199.1281815866038869
CC3 energy converged to within 0.10D-07 is -199.128181586604
Final 2-norm of the CC vector function: 2.33421030D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6219987271
Total RSTAR energy: -199.1163395656
Total CC3 energy: -199.1281815866
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.170525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0090589238 27.4578900672
2 1.0304829306 28.0408669464
3 1.0654900512 28.9934591559
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.119122662761384
@@ 1 2 -198.097698656003786
@@ 1 3 -198.062691535375563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0283 %
Double Excitation Contribution : 82.9717 %
||T1||/||T2|| : 0.4530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.289542 |
| 7 7 | 1 1 | 62 | | -0.289542 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.484336 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.383070 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.484336 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.082531
Printed all double excitations greater than 0.182178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6612 %
Double Excitation Contribution : 86.3388 %
||T1||/||T2|| : 0.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.255425 |
| 5 5 | 2 1 | 42 | | -0.074765 |
| 6 6 | 1 1 | 55 | | -0.170684 |
| 7 7 | 1 1 | 62 | | -0.170684 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.491164 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383922 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.491164 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.073922
Printed all double excitations greater than 0.185837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7002 %
Double Excitation Contribution : 10.2998 %
||T1||/||T2|| : 2.9511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.655083 |
| 7 7 | 1 1 | 62 | | 0.655083 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.155138 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.094830 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.155138 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.094830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.189420
Printed all double excitations greater than 0.064187
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.065490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012027 27.538668
2 1.033327 28.118250
3 1.065860 29.003528
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.065860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012018 27.538420
2 1.033319 28.118027
3 1.065859 29.003503
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.062322443653983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9508 %
Double Excitation Contribution : 81.0492 %
||T1||/||T2|| : 0.4835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.305350 |
| 7 7 | 1 1 | 62 | | -0.305350 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.477355 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.379464 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.477355 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.379464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.087065
Printed all double excitations greater than 0.180055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2221 %
Double Excitation Contribution : 85.7779 %
||T1||/||T2|| : 0.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.258320 |
| 6 6 | 1 1 | 55 | | -0.175664 |
| 7 7 | 1 1 | 62 | | -0.175664 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488734 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383276 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.488734 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.075424
Printed all double excitations greater than 0.185233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8348 %
Double Excitation Contribution : 11.1652 %
||T1||/||T2|| : 2.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.651802 |
| 7 7 | 1 1 | 62 | | 0.651802 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.163648 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.102180 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.163648 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.102180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.188504
Printed all double excitations greater than 0.066829
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.033319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012900 27.562398
2 1.034174 28.141318
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.034174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012881 27.561887
2 1.034156 28.140811
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.094025773088617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5810 %
Double Excitation Contribution : 80.4190 %
||T1||/||T2|| : 0.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.310364 |
| 7 7 | 1 1 | 62 | | -0.310364 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.475092 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.378234 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.475092 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.378234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.088501
Printed all double excitations greater than 0.179353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3965 %
Double Excitation Contribution : 85.6035 %
||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 | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.259238 |
| 6 6 | 1 1 | 55 | | -0.177166 |
| 7 7 | 1 1 | 62 | | -0.177166 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.487973 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.383089 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.487973 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.383089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.075885
Printed all double excitations greater than 0.185044
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013446 27.577260
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013433 27.576928
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.114748096285240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9834 %
Double Excitation Contribution : 80.0166 %
||T1||/||T2|| : 0.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.313517 |
| 7 7 | 1 1 | 62 | | -0.313517 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.473637 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.377454 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.473637 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.377454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.089406
Printed all double excitations greater than 0.178904
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.120799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9818267714 26.7168655034
2 1.0303947921 28.0384685753
3 1.1208307704 30.4993567275
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.146354815234162
@@ 1 2 -198.097786794520317
@@ 1 3 -198.007350816210476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2221 %
Double Excitation Contribution (+/-): 0.3609 % / 0.4170 %
||T1||/||T2|| : 11.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.219939 |
| 2 2 | 1 1 | 27 | | 0.241553 |
| 3 3 | 1 1 | 34 | | 0.241553 |
| 6 6 | 1 1 | 55 | | 0.626531 |
| 7 7 | 1 1 | 62 | | 0.626531 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.2586 % / 0.7706 %
||T1||/||T2|| : 9.8061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.675302 |
| 7 7 | 1 1 | 62 | | -0.675302 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7647 %
Double Excitation Contribution (+/-): 0.3231 % / 0.9122 %
||T1||/||T2|| : 8.9415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.939983 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.024115 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.024163 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.024163 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.029300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022229
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= 1.120831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981827 26.716867
2 1.030395 28.038470
3 1.120831 30.499358
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.007350752816848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2221 %
Double Excitation Contribution (+/-): 0.3609 % / 0.4170 %
||T1||/||T2|| : 11.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.219939 |
| 2 2 | 1 1 | 27 | | 0.241553 |
| 3 3 | 1 1 | 34 | | 0.241553 |
| 6 6 | 1 1 | 55 | | 0.626531 |
| 7 7 | 1 1 | 62 | | 0.626531 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.2586 % / 0.7706 %
||T1||/||T2|| : 9.8061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.675302 |
| 7 7 | 1 1 | 62 | | -0.675302 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7647 %
Double Excitation Contribution (+/-): 0.3231 % / 0.9122 %
||T1||/||T2|| : 8.9415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.939983 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.024115 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.024163 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.024163 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.029300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022229
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.030395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981733 26.714315
2 1.030311 28.036181
Converged root to diff. 0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.097870843121541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2247 %
Double Excitation Contribution (+/-): 0.3594 % / 0.4159 %
||T1||/||T2|| : 11.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.219933 |
| 2 2 | 1 1 | 27 | | 0.241494 |
| 3 3 | 1 1 | 34 | | 0.241494 |
| 6 6 | 1 1 | 55 | | 0.626564 |
| 7 7 | 1 1 | 62 | | 0.626564 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9745 %
Double Excitation Contribution (+/-): 0.2576 % / 0.7679 %
||T1||/||T2|| : 9.8241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.675338 |
| 7 7 | 1 1 | 62 | | -0.675338 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020253
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981687 26.713051
Converged root to diff. 0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.146494984246914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2259 %
Double Excitation Contribution (+/-): 0.3587 % / 0.4153 %
||T1||/||T2|| : 11.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.219930 |
| 2 2 | 1 1 | 27 | | 0.241463 |
| 3 3 | 1 1 | 34 | | 0.241463 |
| 6 6 | 1 1 | 55 | | 0.626583 |
| 7 7 | 1 1 | 62 | | 0.626583 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017596
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.134880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5024244293 13.6716641825
2 0.8879230434 24.1616150827
3 1.1339291013 30.8557804435
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.625757157289712
@@ 2 2 -198.240258543207830
@@ 2 3 -197.994252485260745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6512 %
Double Excitation Contribution : 3.3488 %
||T1||/||T2|| : 5.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.922839 |
| 5 6 | 2 1 | 39 | | -0.325276 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048735 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055807 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9053 %
Double Excitation Contribution : 5.0947 %
||T1||/||T2|| : 4.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.313817 |
| 5 6 | 2 1 | 39 | | 0.910677 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.046231 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045932 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078185 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.062576 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055399 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1083 %
Double Excitation Contribution : 6.8917 %
||T1||/||T2|| : 3.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.955314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060333 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.057802 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.068334 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.103090 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.099394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192985
Printed all double excitations greater than 0.052504
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.133929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502424 13.671662
2 0.887922 24.161587
3 1.133927 30.855735
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.994254158038729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6512 %
Double Excitation Contribution : 3.3488 %
||T1||/||T2|| : 5.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.922839 |
| 5 6 | 2 1 | 39 | | -0.325273 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048735 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055807 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9053 %
Double Excitation Contribution : 5.0947 %
||T1||/||T2|| : 4.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.313812 |
| 5 6 | 2 1 | 39 | | 0.910679 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.046231 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045932 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078185 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.062576 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055399 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1083 %
Double Excitation Contribution : 6.8917 %
||T1||/||T2|| : 3.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.955314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060333 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.057802 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.068334 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.103090 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.099394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192985
Printed all double excitations greater than 0.052504
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= 0.887922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502482 13.673226
2 0.887855 24.159775
Converged root to diff. 0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.240326152502178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6735 %
Double Excitation Contribution : 3.3265 %
||T1||/||T2|| : 5.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.923160 |
| 5 6 | 2 1 | 39 | | -0.324730 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048510 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055609 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9822 %
Double Excitation Contribution : 5.0178 %
||T1||/||T2|| : 4.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.312957 |
| 5 6 | 2 1 | 39 | | 0.911416 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045680 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.045372 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051239 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.077159 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061597 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055233 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.045260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194918
Printed all double excitations greater than 0.044801
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502586 13.676066
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502586 13.676066
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.625595388970339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7041 %
Double Excitation Contribution : 3.2959 %
||T1||/||T2|| : 5.4167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.923580 |
| 5 6 | 2 1 | 39 | | -0.324037 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.048184 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055328 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196677
Printed all double excitations greater than 0.036309
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.101041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4404017664 11.9839416711
2 0.8631233763 23.4867818125
3 1.1004917194 29.9459029972
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.687779820244714
@@ 2 2 -198.265058210326060
@@ 2 3 -198.027689867178822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9612 %
Double Excitation Contribution (+/-): 0.2402 % / 0.7986 %
||T1||/||T2|| : 9.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.916607 |
| 5 6 | 2 1 | 39 | | -0.371310 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022406 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027444 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4360 %
Double Excitation Contribution (+/-): 0.3891 % / 1.1749 %
||T1||/||T2|| : 7.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.359077 |
| 5 6 | 2 1 | 39 | | 0.902637 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026196 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027033 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026027 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032571 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7447 %
Double Excitation Contribution (+/-): 0.6208 % / 1.6345 %
||T1||/||T2|| : 6.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.951980 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036625 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037606 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039671 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.051108 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.050116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030035
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.100492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440401 11.983931
2 0.863122 23.486741
3 1.100490 29.945849
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.027691869784491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9612 %
Double Excitation Contribution (+/-): 0.2402 % / 0.7986 %
||T1||/||T2|| : 9.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.916607 |
| 5 6 | 2 1 | 39 | | -0.371308 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022406 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027444 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4360 %
Double Excitation Contribution (+/-): 0.3891 % / 1.1749 %
||T1||/||T2|| : 7.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.359074 |
| 5 6 | 2 1 | 39 | | 0.902638 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026196 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027033 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026027 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032571 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7447 %
Double Excitation Contribution (+/-): 0.6208 % / 1.6345 %
||T1||/||T2|| : 6.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.951981 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036625 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037606 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039671 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.051108 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.050116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030035
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= 0.863122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440463 11.985615
2 0.863007 23.483613
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= 0.863007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440463 11.985613
2 0.863007 23.483606
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.265174933827780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9683 %
Double Excitation Contribution (+/-): 0.2387 % / 0.7930 %
||T1||/||T2|| : 9.7942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.916866 |
| 5 6 | 2 1 | 39 | | -0.370783 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022282 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027347 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4589 %
Double Excitation Contribution (+/-): 0.3832 % / 1.1579 %
||T1||/||T2|| : 7.9931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.358224 |
| 5 6 | 2 1 | 39 | | 0.903157 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.025932 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.026633 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025596 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032105 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024828
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440592 11.989121
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440592 11.989123
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 -198.687589411111787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9796 %
Double Excitation Contribution (+/-): 0.2364 % / 0.7840 %
||T1||/||T2|| : 9.8489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.917233 |
| 5 6 | 2 1 | 39 | | -0.370058 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.022075 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027187 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.025804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020203
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.134880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5024244293 13.6716641825
2 0.8879230434 24.1616150827
3 1.1339291013 30.8557804435
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.625757157289712
@@ 3 2 -198.240258543207801
@@ 3 3 -197.994252485260745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6512 %
Double Excitation Contribution : 3.3488 %
||T1||/||T2|| : 5.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.922839 |
| 5 7 | 2 1 | 42 | | -0.325276 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055807 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039520 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9053 %
Double Excitation Contribution : 5.0947 %
||T1||/||T2|| : 4.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.313817 |
| 5 7 | 2 1 | 42 | | 0.910677 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.062576 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078185 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045932 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.046231 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055399 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1083 %
Double Excitation Contribution : 6.8917 %
||T1||/||T2|| : 3.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.955314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060333 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.057802 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.068334 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.103090 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.099394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192985
Printed all double excitations greater than 0.052504
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.133929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502424 13.671662
2 0.887922 24.161587
3 1.133927 30.855735
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.994254158038700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6512 %
Double Excitation Contribution : 3.3488 %
||T1||/||T2|| : 5.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.922839 |
| 5 7 | 2 1 | 42 | | -0.325273 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055807 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039520 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9053 %
Double Excitation Contribution : 5.0947 %
||T1||/||T2|| : 4.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.313812 |
| 5 7 | 2 1 | 42 | | 0.910679 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.062576 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078185 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045932 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.046231 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055399 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1083 %
Double Excitation Contribution : 6.8917 %
||T1||/||T2|| : 3.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.955314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060333 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.057802 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.068334 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.103090 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.099394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192985
Printed all double excitations greater than 0.052504
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= 0.887922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502482 13.673226
2 0.887855 24.159775
Converged root to diff. 0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.240326152502178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6735 %
Double Excitation Contribution : 3.3265 %
||T1||/||T2|| : 5.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.923160 |
| 5 7 | 2 1 | 42 | | -0.324730 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055609 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039442 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9822 %
Double Excitation Contribution : 5.0178 %
||T1||/||T2|| : 4.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.312957 |
| 5 7 | 2 1 | 42 | | 0.911416 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051239 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061597 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.077159 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.045372 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045680 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055233 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.045260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194918
Printed all double excitations greater than 0.044801
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502586 13.676066
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502586 13.676066
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.625595388970311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7041 %
Double Excitation Contribution : 3.2959 %
||T1||/||T2|| : 5.4167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.923580 |
| 5 7 | 2 1 | 42 | | -0.324037 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055328 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039336 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.048184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196677
Printed all double excitations greater than 0.036309
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.101041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4404017664 11.9839416711
2 0.8631233763 23.4867818125
3 1.1004917194 29.9459029972
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.687779820244714
@@ 3 2 -198.265058210326060
@@ 3 3 -198.027689867178822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9612 %
Double Excitation Contribution (+/-): 0.2402 % / 0.7986 %
||T1||/||T2|| : 9.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.916607 |
| 5 7 | 2 1 | 42 | | -0.371310 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027444 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022406 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4360 %
Double Excitation Contribution (+/-): 0.3891 % / 1.1749 %
||T1||/||T2|| : 7.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.359077 |
| 5 7 | 2 1 | 42 | | 0.902637 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032571 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027033 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026196 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026027 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7447 %
Double Excitation Contribution (+/-): 0.6208 % / 1.6345 %
||T1||/||T2|| : 6.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.951980 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037606 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036625 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039671 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.051108 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.050116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030035
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.100492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440401 11.983931
2 0.863122 23.486741
3 1.100490 29.945849
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.027691869784491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9612 %
Double Excitation Contribution (+/-): 0.2402 % / 0.7986 %
||T1||/||T2|| : 9.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.916607 |
| 5 7 | 2 1 | 42 | | -0.371308 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027444 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022406 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4360 %
Double Excitation Contribution (+/-): 0.3891 % / 1.1749 %
||T1||/||T2|| : 7.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.359074 |
| 5 7 | 2 1 | 42 | | 0.902638 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032571 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027033 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026196 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026027 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7447 %
Double Excitation Contribution (+/-): 0.6208 % / 1.6345 %
||T1||/||T2|| : 6.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.951981 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037606 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036625 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039671 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.051108 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.050116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030035
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= 0.863122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440463 11.985615
2 0.863007 23.483613
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= 0.863007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440463 11.985613
2 0.863007 23.483606
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.265174933827780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9683 %
Double Excitation Contribution (+/-): 0.2387 % / 0.7930 %
||T1||/||T2|| : 9.7942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.916866 |
| 5 7 | 2 1 | 42 | | -0.370783 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027347 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022282 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4589 %
Double Excitation Contribution (+/-): 0.3832 % / 1.1579 %
||T1||/||T2|| : 7.9931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.358224 |
| 5 7 | 2 1 | 42 | | 0.903157 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032105 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.026633 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.025932 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025596 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024828
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440592 11.989121
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440592 11.989123
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 -198.687589411111759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9796 %
Double Excitation Contribution (+/-): 0.2364 % / 0.7840 %
||T1||/||T2|| : 9.8489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.917233 |
| 5 7 | 2 1 | 42 | | -0.370058 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027187 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.022075 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.025804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020203
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.189903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0084886779 27.4423728862
2 1.0558935621 28.7323254039
3 1.0654252659 28.9916962580
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.119692908687540
@@ 4 2 -198.072288024476592
@@ 4 3 -198.062756320681018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1700 %
Double Excitation Contribution : 88.8300 %
||T1||/||T2|| : 0.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.234517 |
| 7 6 | 1 1 | 24 | | -0.234517 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.794562 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.313914 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.313914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.066843
Printed all double excitations greater than 0.188499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4623 %
Double Excitation Contribution : 3.5377 %
||T1||/||T2|| : 5.2218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.678438 |
| 7 6 | 1 1 | 24 | | -0.678438 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040502 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040502 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040502 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2601 %
Double Excitation Contribution : 14.7399 %
||T1||/||T2|| : 2.4051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.638689 |
| 7 6 | 1 1 | 24 | | 0.638689 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.299251 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.091080 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.091080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.184673
Printed all double excitations greater than 0.076785
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= 1.065425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012031 27.538751
2 1.055777 28.729142
3 1.065861 29.003555
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= 1.065861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012019 27.538427
2 1.055777 28.729158
3 1.065860 29.003516
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.062321955923380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8236 %
Double Excitation Contribution : 87.1764 %
||T1||/||T2|| : 0.3835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.251184 |
| 7 6 | 1 1 | 24 | | -0.251184 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.785308 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.312133 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.312133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.071620
Printed all double excitations greater than 0.186737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4806 %
Double Excitation Contribution : 3.5194 %
||T1||/||T2|| : 5.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.678529 |
| 7 6 | 1 1 | 24 | | -0.678529 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040324 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040324 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040324 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7691 %
Double Excitation Contribution : 16.2309 %
||T1||/||T2|| : 2.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.632942 |
| 7 6 | 1 1 | 24 | | 0.632942 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.317846 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.099237 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.099237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.183051
Printed all double excitations greater than 0.080575
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012293 27.545890
2 1.055764 28.728796
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.072417742976512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9649 %
Double Excitation Contribution : 87.0351 %
||T1||/||T2|| : 0.3860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.252564 |
| 7 6 | 1 1 | 24 | | -0.252564 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.784516 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.311981 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.311981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.072014
Printed all double excitations greater than 0.186585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4806 %
Double Excitation Contribution : 3.5194 %
||T1||/||T2|| : 5.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.678529 |
| 7 6 | 1 1 | 24 | | -0.678529 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040324 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040324 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040324 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037520
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013458 27.577606
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.013428 27.576773
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.114753809851834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5946 %
Double Excitation Contribution : 86.4054 %
||T1||/||T2|| : 0.3967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.258589 |
| 7 6 | 1 1 | 24 | | -0.258589 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.781056 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.311222 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.311222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.073742
Printed all double excitations greater than 0.185909
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.158371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9721967235 26.4548185701
2 1.0304313084 28.0394622360
3 1.0602407675 28.8506188794
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.155984863130783
@@ 4 2 -198.097750278162181
@@ 4 3 -198.067940819106610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3843 %
Double Excitation Contribution (+/-): 0.4393 % / 84.1764 %
||T1||/||T2|| : 0.4264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.275023 |
| 7 6 | 1 1 | 24 | | -0.275023 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.786171 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.303111 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.303111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.078446
Printed all double excitations greater than 0.183974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9691 %
Double Excitation Contribution (+/-): 0.2590 % / 0.7718 %
||T1||/||T2|| : 9.7983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.675288 |
| 7 6 | 1 1 | 24 | | 0.675288 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006131 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005730 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005722 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005519 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005216 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006131 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005519 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005216 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005722 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006625 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004704 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006267 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005730 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006267 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006625 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004704 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004141 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004432 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004104 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004104 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005903 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005903 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007503 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005471 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011438 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013851 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004209 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010758 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004086 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005423 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005951 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010249 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007367 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010113 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018691 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016191 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015366 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004145 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005471 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016191 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007503 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010758 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004086 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005423 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004145 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005951 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010249 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007367 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010113 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015366 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018691 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011438 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013851 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004209 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004418 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004418 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004205 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004166 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004205 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004807 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004807 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004306 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008188 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004738 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006848 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004306 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008188 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004738 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007387 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006848 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012737 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013064 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014610 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017444 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012695 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007911 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012737 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013064 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014610 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017444 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009112 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006153 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007387 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009112 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006153 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012695 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007911 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007641 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.004061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6556 %
Double Excitation Contribution (+/-): 0.3096 % / 2.0348 %
||T1||/||T2|| : 6.4540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.681431 |
| 7 6 | 1 1 | 24 | | 0.681431 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.098667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.030623
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= 1.060241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975485 26.544296
2 1.030338 28.036911
3 1.060339 28.853281
Converged root to diff. -0.000098 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.067842972627346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5952 %
Double Excitation Contribution (+/-): 0.4354 % / 82.9694 %
||T1||/||T2|| : 0.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.285612 |
| 7 6 | 1 1 | 24 | | -0.285612 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.779429 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301811 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.081474
Printed all double excitations greater than 0.182652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9733 %
Double Excitation Contribution (+/-): 0.2580 % / 0.7688 %
||T1||/||T2|| : 9.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.675328 |
| 7 6 | 1 1 | 24 | | 0.675328 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006126 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005701 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005717 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005504 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005211 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006126 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005504 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005211 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005717 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006613 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004700 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006263 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005701 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006263 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006613 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004700 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004134 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004428 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004101 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004101 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005898 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005898 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007498 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005464 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011383 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013802 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004209 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010743 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004068 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005419 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005925 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010216 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007343 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010084 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018632 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016140 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015310 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004148 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005464 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016140 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007498 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010743 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004068 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005419 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004148 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005925 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010216 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007343 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010084 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015310 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018632 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011383 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013802 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004209 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004412 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004412 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004197 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004157 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004197 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004794 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004794 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004301 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008179 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004735 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006835 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004301 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008179 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004735 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007371 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006835 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012709 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013040 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014589 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017422 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012658 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007904 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012709 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013040 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014589 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017422 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009080 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006148 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007371 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009080 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006148 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012658 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007904 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007605 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.004053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5692 %
Double Excitation Contribution (+/-): 0.3085 % / 2.1222 %
||T1||/||T2|| : 6.3356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.681096 |
| 7 6 | 1 1 | 24 | | 0.681096 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.102207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031182
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.030338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976453 26.570644
2 1.030312 28.036204
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.097870001488758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9781 %
Double Excitation Contribution (+/-): 0.4341 % / 82.5878 %
||T1||/||T2|| : 0.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.288886 |
| 7 6 | 1 1 | 24 | | -0.288886 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.777312 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.301381 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.301381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.082409
Printed all double excitations greater than 0.182233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9744 %
Double Excitation Contribution (+/-): 0.2577 % / 0.7680 %
||T1||/||T2|| : 9.8236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.675340 |
| 7 6 | 1 1 | 24 | | 0.675340 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006124 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005692 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005715 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005500 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005209 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006124 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005500 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005209 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005715 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006609 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004699 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006261 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005692 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006261 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006609 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004699 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004132 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004427 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.004100 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.004100 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005895 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005895 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007496 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005462 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011371 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013791 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004208 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010738 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004064 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005418 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005919 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010208 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007338 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010078 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018617 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016128 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015296 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004148 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005462 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016128 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007496 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010738 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004064 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005418 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004148 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005919 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010208 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007338 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010078 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015296 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018617 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011371 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013791 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004208 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004410 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004410 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004195 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004155 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004195 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004790 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004790 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004299 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008176 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.004734 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006831 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004299 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008176 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.004734 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007367 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006831 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.012701 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.013032 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014582 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017415 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012648 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007900 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004711 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.012701 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.013032 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014582 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.017415 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009072 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006145 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007367 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009072 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006145 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012648 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007900 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004711 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007594 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.004051
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.976453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.978159 26.617066
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.978159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.978115 26.615851
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.150067030101525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6746 %
Double Excitation Contribution (+/-): 0.4319 % / 81.8935 %
||T1||/||T2|| : 0.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.294733 |
| 7 6 | 1 1 | 24 | | -0.294733 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.773484 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.300550 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.300550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.084082
Printed all double excitations greater than 0.181467
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.995198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8838652732 24.0511975390
2 0.8858970814 24.1064858527
3 0.9934089540 27.0320327251
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.244316313398599
@@ 5 2 -198.242284505196409
@@ 5 3 -198.134772632595798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0654 %
Double Excitation Contribution : 3.9346 %
||T1||/||T2|| : 4.9412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.480753 |
| 3 7 | 1 1 | 63 | | 0.480753 |
| 5 1 | 1 2 | 15 | | 0.664152 |
| 5 1 | 2 2 | 16 | | -0.211094 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040538 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040538 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057205 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044194 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1179 %
Double Excitation Contribution : 3.8821 %
||T1||/||T2|| : 4.9759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.690655 |
| 3 7 | 1 1 | 63 | | -0.690655 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064712 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040672 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064712 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2177 %
Double Excitation Contribution : 4.7823 %
||T1||/||T2|| : 4.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.469186 |
| 3 7 | 1 1 | 63 | | -0.469186 |
| 5 1 | 1 2 | 15 | | 0.690442 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066890 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046200 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.046200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043737
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= 0.993409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.883864 24.051156
2 0.885895 24.106419
3 0.993407 27.031982
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.134774501991473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0654 %
Double Excitation Contribution : 3.9346 %
||T1||/||T2|| : 4.9412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.480764 |
| 3 7 | 1 1 | 63 | | 0.480764 |
| 5 1 | 1 2 | 15 | | 0.664136 |
| 5 1 | 2 2 | 16 | | -0.211095 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040538 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040538 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057203 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044195 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1179 %
Double Excitation Contribution : 3.8821 %
||T1||/||T2|| : 4.9759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.690655 |
| 3 7 | 1 1 | 63 | | -0.690655 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064712 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040672 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064712 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2177 %
Double Excitation Contribution : 4.7823 %
||T1||/||T2|| : 4.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.469182 |
| 3 7 | 1 1 | 63 | | -0.469182 |
| 5 1 | 1 2 | 15 | | 0.690448 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066891 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046199 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.046199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043737
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= 0.885895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.883822 24.050009
2 0.885807 24.104041
Converged root to diff. 0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.242374360645869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0810 %
Double Excitation Contribution : 3.9190 %
||T1||/||T2|| : 4.9515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.481447 |
| 3 7 | 1 1 | 63 | | 0.481447 |
| 5 1 | 1 2 | 15 | | 0.663343 |
| 5 1 | 2 2 | 16 | | -0.210892 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040468 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040468 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057028 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044098 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1375 %
Double Excitation Contribution : 3.8625 %
||T1||/||T2|| : 4.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.690728 |
| 3 7 | 1 1 | 63 | | -0.690728 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064509 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.040569 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064509 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.040569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039307
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.883822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.883820 24.049965
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.244361599525803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0810 %
Double Excitation Contribution : 3.9190 %
||T1||/||T2|| : 4.9515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.481447 |
| 3 7 | 1 1 | 63 | | 0.481447 |
| 5 1 | 1 2 | 15 | | 0.663343 |
| 5 1 | 2 2 | 16 | | -0.210892 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040468 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040468 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057028 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044098 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039593
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.862829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7904643378 21.5096288000
2 0.8305220376 22.5996542595
3 0.8644036441 23.5216196718
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.337717248809980
@@ 5 2 -198.297659549019556
@@ 5 3 -198.263777942514622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1584 %
Double Excitation Contribution (+/-): 0.1877 % / 0.6540 %
||T1||/||T2|| : 10.8544
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 | | 0.900349 |
| 5 1 | 2 2 | 16 | | -0.400728 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006594 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008344 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003694 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006335 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005063 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004477 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008680 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005793 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005793 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015113 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013682 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006371 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007071 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004175 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011305 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004106 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011305 |
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004106 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017957 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009684 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005245 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005245 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006780 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004267 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006335 |
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004730 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009569 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008354 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004844 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004647 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.009002 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011456 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004550 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005362 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003673 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004844 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004647 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.009002 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011456 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004550 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005362 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003673 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003804 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011234 |
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004964 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005894 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003736 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005894 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003736 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010946 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005253 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010816 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014966 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006773 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005253 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010816 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014966 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006773 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008168 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006990 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005079 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008066 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006226 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005634 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004463 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005065 |
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003744 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 |
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003744 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006707 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008888 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005955 |
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004241 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005914 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005279 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005279 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008168 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006990 |
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003744 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005079 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008066 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006226 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005634 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004463 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005065 |
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003744 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006707 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008888 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005955 |
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004241 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005279 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005914 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0033 %
Double Excitation Contribution (+/-): 0.3516 % / 0.6451 %
||T1||/||T2|| : 9.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.686440 |
| 3 7 | 1 1 | 63 | | 0.686440 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009115 |
| 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005655 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016133 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016133 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017056 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017056 |
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004030 |
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004030 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009115 |
| 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005655 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008345 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005849 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006578 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008345 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005849 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006578 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004483 |
| 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006150 |
| 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007037 |
| 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004483 |
| 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006150 |
| 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004974 |
| 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004974 |
| 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004079 |
| 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004741 |
| 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006168 |
| 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008622 |
| 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011627 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015476 |
| 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006954 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007484 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004474 |
| 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006016 |
| 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008659 |
| 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006933 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005672 |
| 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007207 |
| 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005554 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004743 |
| 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004644 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019672 |
| 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004079 |
| 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004741 |
| 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006168 |
| 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008622 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006954 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007484 |
| 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018816 |
| 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006308 |
| 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007207 |
| 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005554 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004474 |
| 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006016 |
| 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008659 |
| 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006933 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005672 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004743 |
| 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004644 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015476 |
| 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019672 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005101 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004151 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012967 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017715 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007376 |
| 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005421 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004208 |
| 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005643 |
| 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007308 |
| 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004943 |
| 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004943 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006943 |
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005282 |
| 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005570 |
| 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005570 |
| 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006897 |
| 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004289 |
| 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004659 |
| 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004659 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004398 |
| 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004294 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005101 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004151 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012967 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017715 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007376 |
| 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005421 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004208 |
| 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005643 |
| 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004943 |
| 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007308 |
| 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004943 |
| 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005570 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006943 |
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005282 |
| 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005570 |
| 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004659 |
| 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006897 |
| 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004289 |
| 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004659 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004398 |
| 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004294 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007037 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018816 |
| 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006308 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.003993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8251 %
Double Excitation Contribution (+/-): 0.3096 % / 0.8653 %
||T1||/||T2|| : 9.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.698048 |
| 3 7 | 1 1 | 63 | | -0.698048 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.024052 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.024052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021679
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= 0.864404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790464 21.509630
2 0.830525 22.599742
3 0.864407 23.521713
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.263774529967321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1584 %
Double Excitation Contribution (+/-): 0.1877 % / 0.6540 %
||T1||/||T2|| : 10.8544
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 | | 0.900350 |
| 5 1 | 2 2 | 16 | | -0.400728 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006594 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008344 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003694 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006335 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005063 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004477 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008680 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005793 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005793 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015113 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013682 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006371 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007071 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004175 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011305 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004106 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011305 |
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004106 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017957 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009684 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005245 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005245 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006780 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004267 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006335 |
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004730 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009569 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008354 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004844 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004647 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.009002 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011456 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004550 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005362 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003673 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004844 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004647 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.009002 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011456 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004550 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005362 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003673 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003804 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011234 |
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004964 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005894 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003736 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005894 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003736 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010946 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005253 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010816 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014966 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006773 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005253 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010816 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014966 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006773 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008168 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006990 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005079 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008066 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006226 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005634 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004463 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005065 |
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003744 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 |
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003744 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006707 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008888 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005955 |
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004241 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005914 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005279 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005279 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008168 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006990 |
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003744 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005079 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008066 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006226 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005634 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004463 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005065 |
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003744 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006707 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008888 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005955 |
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004241 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005279 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005914 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0033 %
Double Excitation Contribution (+/-): 0.3516 % / 0.6451 %
||T1||/||T2|| : 9.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.686441 |
| 3 7 | 1 1 | 63 | | 0.686441 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009115 |
| 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005655 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016133 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016133 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017056 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017056 |
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004030 |
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004030 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009115 |
| 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005655 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008345 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005849 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006578 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008345 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005849 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006578 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004483 |
| 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006150 |
| 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007037 |
| 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004483 |
| 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006150 |
| 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004974 |
| 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004974 |
| 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004079 |
| 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004741 |
| 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006168 |
| 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008622 |
| 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011627 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015476 |
| 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006954 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007484 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004474 |
| 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006016 |
| 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008659 |
| 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006933 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005672 |
| 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007207 |
| 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005554 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004743 |
| 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004644 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019672 |
| 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004079 |
| 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004741 |
| 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006168 |
| 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008622 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006954 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007484 |
| 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018816 |
| 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006308 |
| 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007207 |
| 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005554 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004474 |
| 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006016 |
| 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008659 |
| 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006933 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005672 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004743 |
| 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004644 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015476 |
| 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019672 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005101 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004151 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012967 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017715 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007376 |
| 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005421 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004208 |
| 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005643 |
| 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007308 |
| 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004943 |
| 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004943 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006943 |
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005282 |
| 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005570 |
| 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005570 |
| 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006897 |
| 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004289 |
| 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004659 |
| 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004659 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004398 |
| 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004294 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005101 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004151 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012967 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017715 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007376 |
| 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005421 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004208 |
| 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005643 |
| 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004943 |
| 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007308 |
| 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004943 |
| 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005570 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006943 |
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005282 |
| 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005570 |
| 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004659 |
| 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006897 |
| 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004289 |
| 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004659 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004398 |
| 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004294 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007037 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018816 |
| 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006308 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.003993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8251 %
Double Excitation Contribution (+/-): 0.3096 % / 0.8653 %
||T1||/||T2|| : 9.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.698048 |
| 3 7 | 1 1 | 63 | | -0.698048 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.024052 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.024052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021679
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= 0.830525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790483 21.510133
2 0.830491 22.598807
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.297690689177216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1589 %
Double Excitation Contribution (+/-): 0.1875 % / 0.6536 %
||T1||/||T2|| : 10.8579
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 | | 0.900343 |
| 5 1 | 2 2 | 16 | | -0.400708 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006592 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008340 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006524 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003692 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006333 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005062 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004476 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004104 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008678 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006057 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005790 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005790 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015106 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013677 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006365 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007070 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004174 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011302 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004104 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011302 |
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004104 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017952 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009681 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005243 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005243 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006778 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004268 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006267 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004309 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006333 |
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004728 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009565 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008351 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004836 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004645 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008997 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011448 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004756 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004547 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005358 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003672 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004836 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004645 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008997 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011448 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004756 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004547 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005358 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003672 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004617 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003803 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004617 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011227 |
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004960 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005891 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003735 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005891 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003735 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010941 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004795 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005251 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010812 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014960 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006771 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004490 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005251 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010812 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004490 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014960 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006771 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008163 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006987 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005075 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008062 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006219 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005632 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004461 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005066 |
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003743 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006450 |
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003743 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006703 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008884 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005952 |
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004239 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005911 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005277 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005277 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008163 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006987 |
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003743 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005075 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008062 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006219 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005632 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004461 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005066 |
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003743 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006450 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006703 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008884 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005952 |
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004239 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005277 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005911 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0044 %
Double Excitation Contribution (+/-): 0.3512 % / 0.6444 %
||T1||/||T2|| : 9.9722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.686440 |
| 3 7 | 1 1 | 63 | | 0.686440 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.009111 |
| 5 1 1 1 | 12 2 2 1 | 26 2 | (-) 95 | 0.005654 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.016124 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.016124 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | -0.017048 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | -0.017048 |
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | -0.004029 |
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | -0.004029 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.009111 |
| 6 1 2 1 | 5 2 1 1 | 33 2 | (-) 102 | 0.005654 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.008336 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.005841 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006573 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.008336 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.005841 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006573 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1938 | -0.004476 |
| 3 2 7 2 | 6 2 1 1 | 68 28 | (-) 1931 | -0.006142 |
| 2 3 6 3 | 6 2 1 1 | 61 35 | (+) 2407 | -0.007033 |
| 2 3 6 3 | 6 2 1 1 | 61 35 | (-) 2407 | -0.004476 |
| 3 3 7 3 | 6 2 1 1 | 68 35 | (-) 2414 | -0.006142 |
| 1 5 5 5 | 12 2 1 1 | 54 42 | (-) 2883 | -0.004969 |
| 2 5 6 5 | 6 2 1 1 | 61 42 | (-) 2890 | -0.004969 |
| 5 6 1 6 | 1 1 2 1 | 15 55 | (+) 3741 | -0.004076 |
| 5 6 1 6 | 1 1 2 1 | 15 55 | (-) 3741 | 0.004739 |
| 5 6 1 6 | 14 1 2 1 | 28 55 | (+) 3754 | -0.006162 |
| 5 6 1 6 | 14 1 2 1 | 28 55 | (-) 3754 | 0.008614 |
| 5 6 1 6 | 2 2 1 1 | 2 56 | (-) 3797 | 0.005387 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.011620 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.015459 |
| 5 6 1 6 | 9 2 1 1 | 9 56 | (-) 3804 | 0.004345 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.006949 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007477 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | (-) 3767 | 0.004469 |
| 7 6 3 6 | 5 2 1 1 | 40 56 | (+) 3835 | 0.006014 |
| 7 6 3 6 | 5 2 1 1 | 40 56 | (-) 3835 | 0.008655 |
| 7 6 3 6 | 4 3 1 1 | 39 57 | (-) 3903 | -0.006932 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | 0.005670 |
| 1 6 5 6 | 5 2 1 1 | 47 56 | (-) 3842 | 0.007204 |
| 1 6 5 6 | 4 3 1 1 | 46 57 | (-) 3910 | -0.005553 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004739 |
| 2 6 6 6 | 2 1 1 1 | 57 55 | (-) 3783 | -0.004642 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019654 |
| 5 7 1 7 | 8 1 1 1 | 8 62 | (+) 4217 | -0.004076 |
| 5 7 1 7 | 8 1 1 1 | 8 62 | (-) 4217 | 0.004739 |
| 5 7 1 7 | 7 1 2 1 | 21 62 | (+) 4230 | -0.006162 |
| 5 7 1 7 | 7 1 2 1 | 21 62 | (-) 4230 | 0.008614 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.006949 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007477 |
| 5 7 1 7 | 2 2 1 1 | 2 63 | (-) 4280 | 0.005387 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018794 |
| 6 7 2 7 | 5 2 1 1 | 33 63 | (+) 4311 | 0.006305 |
| 6 7 2 7 | 5 2 1 1 | 33 63 | (-) 4311 | 0.007204 |
| 6 7 2 7 | 4 3 1 1 | 32 64 | (-) 4379 | -0.005553 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | (-) 4250 | 0.004469 |
| 7 7 3 7 | 5 2 1 1 | 40 63 | (+) 4318 | 0.006014 |
| 7 7 3 7 | 5 2 1 1 | 40 63 | (-) 4318 | 0.008655 |
| 7 7 3 7 | 4 3 1 1 | 39 64 | (-) 4386 | -0.006932 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | 0.005670 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004739 |
| 1 7 5 7 | 8 1 1 1 | 50 62 | (-) 4259 | -0.004642 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.015459 |
| 3 7 7 7 | 2 1 1 1 | 64 62 | (-) 4273 | 0.004345 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019654 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (+) 5449 | 0.005099 |
| 6 1 1 2 | 1 1 1 1 | 1 15 | (-) 5449 | -0.004149 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.012958 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.017707 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.007374 |
| 2 1 5 2 | 7 2 1 1 | 38 16 | (-) 5540 | -0.005420 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | -0.004206 |
| 6 6 1 5 | 2 2 2 1 | 9 32 | (-) 6375 | -0.005641 |
| 5 6 2 5 | 1 2 1 1 | 15 32 | (+) 6381 | 0.007303 |
| 5 6 2 5 | 3 2 1 1 | 17 32 | (-) 6383 | 0.004941 |
| 5 6 2 5 | 14 2 1 1 | 28 32 | (-) 6394 | -0.004941 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (-) 6404 | 0.006940 |
| 1 6 6 5 | 1 2 1 1 | 39 32 | (+) 6405 | 0.005276 |
| 1 6 6 5 | 3 2 1 1 | 41 32 | (-) 6407 | -0.005568 |
| 4 6 7 5 | 1 2 1 1 | 52 32 | (-) 6418 | -0.005568 |
| 5 5 2 6 | 1 2 1 1 | 15 39 | (-) 6759 | 0.006893 |
| 5 5 2 6 | 2 2 1 1 | 16 39 | (-) 6760 | 0.004286 |
| 5 5 2 6 | 3 2 1 1 | 17 39 | (-) 6761 | -0.004657 |
| 5 5 2 6 | 14 2 1 1 | 28 39 | (-) 6772 | 0.004657 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004395 |
| 1 5 6 6 | 1 2 1 1 | 39 39 | (-) 6783 | 0.004292 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (+) 8527 | 0.005099 |
| 7 1 1 3 | 1 1 1 1 | 1 18 | (-) 8527 | -0.004149 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.012958 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.017707 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.007374 |
| 4 1 6 3 | 3 2 1 1 | 41 19 | (-) 8621 | -0.005420 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | -0.004206 |
| 7 7 1 5 | 2 2 2 1 | 9 32 | (-) 9291 | -0.005641 |
| 8 7 2 5 | 1 2 1 1 | 15 32 | (-) 9297 | -0.004941 |
| 5 7 3 5 | 1 2 1 1 | 18 32 | (+) 9300 | 0.007303 |
| 5 7 3 5 | 3 2 1 1 | 20 32 | (-) 9302 | -0.004941 |
| 3 7 5 5 | 7 2 1 1 | 38 32 | (-) 9320 | -0.005568 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (-) 9323 | 0.006940 |
| 1 7 7 5 | 1 2 1 1 | 42 32 | (+) 9324 | 0.005276 |
| 1 7 7 5 | 3 2 1 1 | 44 32 | (-) 9326 | 0.005568 |
| 8 5 2 7 | 1 2 1 1 | 15 42 | (-) 9837 | 0.004657 |
| 5 5 3 7 | 1 2 1 1 | 18 42 | (-) 9840 | 0.006893 |
| 5 5 3 7 | 2 2 1 1 | 19 42 | (-) 9841 | 0.004286 |
| 5 5 3 7 | 3 2 1 1 | 20 42 | (-) 9842 | 0.004657 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004395 |
| 1 5 7 7 | 1 2 1 1 | 42 42 | (-) 9864 | 0.004292 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (+) 11012 | 0.007033 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018794 |
| 6 7 3 6 | 2 1 1 1 | 15 24 | (+) 11390 | -0.006305 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.011620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.003991
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.790483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.790507 21.510798
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.337674264345281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.1873 % / 0.6530 %
||T1||/||T2|| : 10.8630
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 | | 0.900365 |
| 5 1 | 2 2 | 16 | | -0.400668 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006589 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.008335 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.006523 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003691 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006331 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.005060 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | -0.004475 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.004103 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.008677 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006056 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005787 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005787 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015093 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.013670 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.006360 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.007069 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005496 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.004173 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.011294 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1048 | 0.004103 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.011294 |
| 5 1 1 1 | 6 3 2 2 | 20 16 | (-) 1055 | 0.004103 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017945 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.009676 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.005240 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.005240 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.006775 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | -0.004268 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006266 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | 0.004308 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006331 |
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | 0.004726 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009560 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.008348 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.004826 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004644 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008988 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.011437 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.004755 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.004543 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.005354 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003671 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.004826 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004644 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004567 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008988 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.011437 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.004755 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.004543 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.005354 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003671 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004616 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.003803 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004616 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003704 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.011218 |
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | -0.004955 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005888 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003733 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005888 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003733 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010936 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.004794 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005247 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.003673 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010804 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014954 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.006768 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.004489 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005247 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.003673 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010804 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.004489 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014954 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.006768 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008156 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.006983 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.005066 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008055 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006213 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005629 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004458 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005062 |
| 2 1 5 2 | 7 4 1 1 | 38 18 | (-) 5648 | 0.003741 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006446 |
| 2 4 5 3 | 7 2 1 1 | 38 29 | (-) 6242 | 0.003741 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006696 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008880 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005950 |
| 1 6 6 5 | 1 3 1 1 | 39 33 | (+) 6459 | 0.004237 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005906 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.005273 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.005273 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008156 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.006983 |
| 4 4 6 2 | 3 1 1 1 | 41 15 | (-) 8405 | 0.003741 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.005066 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008055 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006213 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005629 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004458 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005062 |
| 4 1 6 3 | 3 4 1 1 | 41 21 | (-) 8729 | -0.003741 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006446 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006696 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008880 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005950 |
| 1 7 7 5 | 1 3 1 1 | 42 33 | (+) 9378 | 0.004237 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.005273 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005906 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.005273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.003667
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.956206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7652745352 20.8241794042
2 0.8456321434 23.0108211534
3 0.9571984427 26.0466945903
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.362907051376311
@@ 6 2 -198.282549443240157
@@ 6 3 -198.170983143873457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7107 %
Double Excitation Contribution : 4.2893 %
||T1||/||T2|| : 4.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.966502 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043977 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054111 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055228 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051548 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043845 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.066251 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.049118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6572 %
Double Excitation Contribution : 7.3428 %
||T1||/||T2|| : 3.5523
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 | 15 | | 0.896690 |
| 5 2 | 2 1 | 16 | | -0.313725 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095604 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.105348 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062805 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063245 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060575 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.091433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192517
Printed all double excitations greater than 0.054195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5328 %
Double Excitation Contribution : 4.4672 %
||T1||/||T2|| : 4.6244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.956234 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060357 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.051103 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.042423 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066216 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051327 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.048717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042271
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= 0.957198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765276 20.824224
2 0.845632 23.010813
3 0.957200 26.046733
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.170981730467389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7107 %
Double Excitation Contribution : 4.2893 %
||T1||/||T2|| : 4.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.966502 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043977 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054111 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055228 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051548 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043845 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.066251 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.049118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6572 %
Double Excitation Contribution : 7.3428 %
||T1||/||T2|| : 3.5523
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 | 15 | | 0.896689 |
| 5 2 | 2 1 | 16 | | -0.313724 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095604 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.105348 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062805 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063245 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060575 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.091433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192517
Printed all double excitations greater than 0.054195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5328 %
Double Excitation Contribution : 4.4672 %
||T1||/||T2|| : 4.6244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.956234 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060357 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.051103 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.042423 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066216 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051327 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.048717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042271
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= 0.845632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765161 20.821092
2 0.845703 23.012752
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.282478471574905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7333 %
Double Excitation Contribution : 4.2667 %
||T1||/||T2|| : 4.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.966637 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043848 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054013 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.055033 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051359 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043654 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065989 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.048878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6988 %
Double Excitation Contribution : 7.3012 %
||T1||/||T2|| : 3.5632
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 | 15 | | 0.896959 |
| 5 2 | 2 1 | 16 | | -0.313639 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095355 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.104883 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.062725 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063013 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060204 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.090954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192560
Printed all double excitations greater than 0.054041
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765085 20.819027
Converged root to diff. 0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.363096397949846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7485 %
Double Excitation Contribution : 4.2515 %
||T1||/||T2|| : 4.7456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.966714 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.043762 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.053944 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.054898 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.051222 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.043519 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065814 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.048715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041238
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.945984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7461955334 20.3050133541
2 0.7974499051 21.6997157556
3 0.9475736761 25.7847913688
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.381986053242059
@@ 6 2 -198.330731681515260
@@ 6 3 -198.180607910459884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.3645 % / 0.9337 %
||T1||/||T2|| : 8.7196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.976336 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027435 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027709 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028829 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3070 %
Double Excitation Contribution (+/-): 0.2819 % / 1.4112 %
||T1||/||T2|| : 7.6201
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 | 15 | | 0.900865 |
| 5 2 | 2 1 | 16 | | -0.376546 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045373 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043724 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031541 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.3544 % / 1.0549 %
||T1||/||T2|| : 8.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.976471 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.025910 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.025200 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030824 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026285 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
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= 0.947574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746200 20.305137
2 0.797452 21.699761
3 0.947578 25.784905
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.180603729351816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.3645 % / 0.9337 %
||T1||/||T2|| : 8.7196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.976336 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027435 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027709 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028829 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3070 %
Double Excitation Contribution (+/-): 0.2819 % / 1.4112 %
||T1||/||T2|| : 7.6201
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 | 15 | | 0.900865 |
| 5 2 | 2 1 | 16 | | -0.376547 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045373 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043724 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031541 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.3544 % / 1.0549 %
||T1||/||T2|| : 8.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.976471 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.025910 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.025200 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030824 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026285 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
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= 0.797452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746020 20.300229
2 0.797531 21.701931
Converged root to diff. -0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.330650284138358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7108 %
Double Excitation Contribution (+/-): 0.3619 % / 0.9273 %
||T1||/||T2|| : 8.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.976433 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027367 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027571 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028672 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3202 %
Double Excitation Contribution (+/-): 0.2802 % / 1.3996 %
||T1||/||T2|| : 7.6506
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 | 15 | | 0.901024 |
| 5 2 | 2 1 | 16 | | -0.376310 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045199 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.043409 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031279 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025921
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745968 20.298831
Converged root to diff. 0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.382213267828092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7141 %
Double Excitation Contribution (+/-): 0.3610 % / 0.9250 %
||T1||/||T2|| : 8.7615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.976447 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.027343 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027524 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028613 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022680
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.956206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7652745352 20.8241794042
2 0.8456321434 23.0108211534
3 0.9571984427 26.0466945903
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.362907051376283
@@ 7 2 -198.282549443240157
@@ 7 3 -198.170983143873457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7107 %
Double Excitation Contribution : 4.2893 %
||T1||/||T2|| : 4.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.966502 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043977 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054111 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055228 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043845 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051548 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.049118 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.066251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6572 %
Double Excitation Contribution : 7.3428 %
||T1||/||T2|| : 3.5523
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 | 18 | | 0.896690 |
| 5 3 | 2 1 | 19 | | -0.313725 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095604 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062805 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.105348 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063245 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.091433 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192517
Printed all double excitations greater than 0.054195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5328 %
Double Excitation Contribution : 4.4672 %
||T1||/||T2|| : 4.6244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.956234 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.051103 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060357 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.042423 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.048717 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051327 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042271
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= 0.957198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765276 20.824224
2 0.845632 23.010813
3 0.957200 26.046733
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.170981730467361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7107 %
Double Excitation Contribution : 4.2893 %
||T1||/||T2|| : 4.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.966502 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043977 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054111 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055228 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043845 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051548 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.049118 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.066251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6572 %
Double Excitation Contribution : 7.3428 %
||T1||/||T2|| : 3.5523
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 | 18 | | 0.896689 |
| 5 3 | 2 1 | 19 | | -0.313724 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095604 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062805 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.105348 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063245 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.091433 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192517
Printed all double excitations greater than 0.054195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5328 %
Double Excitation Contribution : 4.4672 %
||T1||/||T2|| : 4.6244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.956234 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.051103 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060357 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.042423 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.048717 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051327 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042271
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= 0.845632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765161 20.821092
2 0.845703 23.012752
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.282478471574905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7333 %
Double Excitation Contribution : 4.2667 %
||T1||/||T2|| : 4.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.966637 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043848 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054013 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.055033 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043654 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051359 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.048878 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6988 %
Double Excitation Contribution : 7.3012 %
||T1||/||T2|| : 3.5632
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 | 18 | | 0.896959 |
| 5 3 | 2 1 | 19 | | -0.313639 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095355 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.062725 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.104883 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063013 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.090954 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192560
Printed all double excitations greater than 0.054041
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765085 20.819027
Converged root to diff. 0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.363096397949818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7485 %
Double Excitation Contribution : 4.2515 %
||T1||/||T2|| : 4.7456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.966714 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.043762 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.053944 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.054898 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.043519 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.051222 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.048715 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041238
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.945984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7461955334 20.3050133541
2 0.7974499051 21.6997157556
3 0.9475736761 25.7847913688
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.381986053242059
@@ 7 2 -198.330731681515232
@@ 7 3 -198.180607910459884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.3645 % / 0.9337 %
||T1||/||T2|| : 8.7196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.976336 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027435 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027709 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025141 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3070 %
Double Excitation Contribution (+/-): 0.2819 % / 1.4112 %
||T1||/||T2|| : 7.6201
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 | 18 | | 0.900865 |
| 5 3 | 2 1 | 19 | | -0.376546 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045373 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043724 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039607 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.3544 % / 1.0549 %
||T1||/||T2|| : 8.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.976471 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.025200 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.025910 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026311 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026285 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
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= 0.947574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746200 20.305137
2 0.797452 21.699761
3 0.947578 25.784905
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.180603729351816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.3645 % / 0.9337 %
||T1||/||T2|| : 8.7196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.976336 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027435 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027709 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025141 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3070 %
Double Excitation Contribution (+/-): 0.2819 % / 1.4112 %
||T1||/||T2|| : 7.6201
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 | 18 | | 0.900865 |
| 5 3 | 2 1 | 19 | | -0.376547 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045373 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043724 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039607 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.3544 % / 1.0549 %
||T1||/||T2|| : 8.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.976471 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.025200 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.025910 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026311 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026285 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
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= 0.797452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746020 20.300229
2 0.797531 21.701931
Converged root to diff. -0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.330650284138329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7108 %
Double Excitation Contribution (+/-): 0.3619 % / 0.9273 %
||T1||/||T2|| : 8.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.976433 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027367 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027571 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024992 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3202 %
Double Excitation Contribution (+/-): 0.2802 % / 1.3996 %
||T1||/||T2|| : 7.6506
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 | 18 | | 0.901024 |
| 5 3 | 2 1 | 19 | | -0.376310 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045199 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.043409 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039309 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025921
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745968 20.298831
Converged root to diff. 0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.382213267828064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7141 %
Double Excitation Contribution (+/-): 0.3610 % / 0.9250 %
||T1||/||T2|| : 8.7615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.976447 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.027343 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027524 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024936 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022680
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.387253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8863035468 24.1175463375
2 0.8870656569 24.1382844093
3 1.2478984647 33.9570445788
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.241878039844380
@@ 8 2 -198.241115929704591
@@ 8 3 -197.880283121875266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0368 %
Double Excitation Contribution : 3.9632 %
||T1||/||T2|| : 4.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.690348 |
| 3 6 | 1 1 | 24 | | 0.690348 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040928 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1762 %
Double Excitation Contribution : 3.8238 %
||T1||/||T2|| : 5.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.690561 |
| 3 6 | 1 1 | 24 | | 0.690561 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040170 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.040170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9018 %
Double Excitation Contribution : 99.0982 %
||T1||/||T2|| : 0.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.027217 |
| 3 6 | 1 1 | 24 | | 0.027217 |
| 6 3 | 1 1 | 14 | | -0.060465 |
| 7 2 | 1 1 | 7 | | 0.060465 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.603082 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.234879 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.242903 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.603082 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.242903 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.234879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.018993
Printed all double excitations greater than 0.199096
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.247898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886143 24.113188
2 0.886900 24.133763
3 1.251178 34.046296
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.251178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.886149 24.113332
2 0.886905 24.133918
3 1.251105 34.044288
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.877077000765155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0679 %
Double Excitation Contribution : 3.9321 %
||T1||/||T2|| : 4.9429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.690465 |
| 3 6 | 1 1 | 24 | | 0.690465 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040699 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2058 %
Double Excitation Contribution : 3.7942 %
||T1||/||T2|| : 5.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.690673 |
| 3 6 | 1 1 | 24 | | 0.690673 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039945 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.039945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9291 %
Double Excitation Contribution : 99.0709 %
||T1||/||T2|| : 0.0968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.026743 |
| 3 6 | 1 1 | 24 | | 0.026743 |
| 6 3 | 1 1 | 14 | | -0.061773 |
| 7 2 | 1 1 | 7 | | 0.061773 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.602757 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | 3351 | -0.235756 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | 3404 | -0.243416 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.602757 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | 6479 | 0.243416 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | 6426 | 0.235756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.019278
Printed all double excitations greater than 0.199069
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= 0.886905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885808 24.104054
2 0.886554 24.124351
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= 0.886554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885807 24.104042
2 0.886553 24.124338
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.241628467954911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1373 %
Double Excitation Contribution : 3.8627 %
||T1||/||T2|| : 4.9888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.690727 |
| 3 6 | 1 1 | 24 | | 0.690727 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040202 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2721 %
Double Excitation Contribution : 3.7279 %
||T1||/||T2|| : 5.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.690920 |
| 3 6 | 1 1 | 24 | | 0.690920 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039443 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.039443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038616
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885806 24.104016
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.242375278992739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1373 %
Double Excitation Contribution : 3.8627 %
||T1||/||T2|| : 4.9888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.690727 |
| 3 6 | 1 1 | 24 | | 0.690727 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040202 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.040202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039308
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.387245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8649792740 23.5372833579
2 0.8880203755 24.1642636230
3 1.2480167748 33.9602639608
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.263202312623719
@@ 8 2 -198.240161211140787
@@ 8 3 -197.880164811757652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7935 %
Double Excitation Contribution (+/-): 0.3176 % / 0.8889 %
||T1||/||T2|| : 9.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.697914 |
| 3 6 | 1 1 | 24 | | 0.697914 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009482 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009482 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005584 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005584 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019591 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019591 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006185 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005685 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006185 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005685 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015588 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015588 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007724 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009002 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007724 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009002 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008782 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006519 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006519 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008782 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007246 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007246 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012033 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007969 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014758 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004510 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008813 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006612 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007250 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007969 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004603 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004603 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012033 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005118 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005118 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006612 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007250 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007163 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008813 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005144 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004405 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015116 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016758 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008918 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005260 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005971 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006303 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005733 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006498 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005533 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006312 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008106 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005918 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004999 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005705 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007723 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004916 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005902 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006429 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005664 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007849 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005746 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005144 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004405 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.015116 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016758 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008918 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005971 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005260 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006303 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006498 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005533 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005733 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008106 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005918 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004999 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006312 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007723 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004916 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005902 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005705 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006429 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005664 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005746 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007163 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006042 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013441 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007680 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004943 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005282 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005309 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010213 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006830 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007893 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019923 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015660 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014758 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016512 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004510 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005161 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006042 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015660 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007680 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004943 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005282 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005309 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010213 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006830 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007893 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005161 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016512 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019923 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.004394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6438 %
Double Excitation Contribution (+/-): 0.3732 % / 0.9830 %
||T1||/||T2|| : 8.5284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.699283 |
| 3 6 | 1 1 | 24 | | 0.699282 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009466 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009466 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005516 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005516 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019818 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019818 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006765 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006414 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006765 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006414 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015813 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015813 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008159 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009785 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.008159 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009785 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009114 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006692 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006692 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009114 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007791 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007791 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014936 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009437 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015812 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005242 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008970 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007204 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007190 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009437 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005272 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005272 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014936 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005268 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005268 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007204 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007190 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007311 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008970 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005004 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015278 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016812 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.006078 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006542 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005797 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006630 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005797 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005216 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008819 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006310 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005216 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005822 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007081 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005822 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.014377 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.010430 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011985 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010865 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006634 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006749 |
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.005009 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.005004 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015278 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016813 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.006078 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006542 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006630 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005797 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005797 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008819 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006310 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005216 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005216 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.007082 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005822 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005822 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.010429 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006749 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010865 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007311 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006072 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013420 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007676 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005071 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005383 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005239 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010476 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006735 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007822 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020457 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018919 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015812 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016877 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005242 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005234 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006072 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018919 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007675 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.005071 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005383 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005239 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010476 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006735 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007822 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005234 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016877 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020457 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.004658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1824 %
Double Excitation Contribution (+/-): 0.3486 % / 97.4690 %
||T1||/||T2|| : 0.1494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.044578 |
| 3 6 | 1 1 | 24 | | 0.044594 |
| 6 3 | 1 1 | 14 | | 0.093503 |
| 7 2 | 1 1 | 7 | | 0.093488 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.400008 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.450444 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.224912 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.400020 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.450257 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.224819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.029546
Printed all double excitations greater than 0.197806
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.248017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864799 23.532385
2 0.887859 24.159877
3 1.211063 32.954697
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.211063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864757 23.531222
2 0.887819 24.158793
3 1.212541 32.994929
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.212541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864760 23.531328
2 0.887823 24.158895
3 1.212483 32.993336
Converged root to diff. 0.000059 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.915698759597205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.3147 % / 0.8806 %
||T1||/||T2|| : 9.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.697963 |
| 3 6 | 1 1 | 24 | | 0.697966 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009461 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009461 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005579 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005579 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019532 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019532 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006152 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005656 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006152 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005656 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015513 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015513 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007658 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008938 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007658 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008938 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008748 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006488 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006488 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008748 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007214 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007214 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011951 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007901 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014603 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004512 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008792 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006593 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007230 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007901 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004587 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004587 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011951 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005119 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005119 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006593 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007230 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007152 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008792 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005132 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004393 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015035 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016698 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008829 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005217 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005927 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006293 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005722 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006463 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005522 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006302 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008066 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005875 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004990 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005691 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007661 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004881 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005885 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006302 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005600 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007830 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005733 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005132 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004393 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.015035 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016698 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008828 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005927 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005217 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006293 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006463 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005522 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005722 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008067 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005875 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004990 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006302 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007660 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004881 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005885 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005691 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006302 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005599 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005733 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007152 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006022 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013336 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007664 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004907 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005273 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005257 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010142 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006795 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007852 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019790 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015552 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014603 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016388 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004512 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005163 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006022 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015552 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007664 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004907 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005273 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005257 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010141 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006795 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007852 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005163 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016388 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019790 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.004373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6587 %
Double Excitation Contribution (+/-): 0.3686 % / 0.9728 %
||T1||/||T2|| : 8.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.699345 |
| 3 6 | 1 1 | 24 | | 0.699346 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009446 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009446 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005511 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005511 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019753 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019753 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006733 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006383 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006733 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006384 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015731 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015731 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008093 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009716 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.008093 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009716 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009082 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006662 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006662 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009082 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007758 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007758 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014845 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009361 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015640 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005243 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008947 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007183 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007170 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009361 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005255 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005255 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014846 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005269 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005269 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007183 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007170 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007300 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008947 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004992 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015191 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016749 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.005959 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006532 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005786 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006594 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005786 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005208 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008770 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006262 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005208 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005812 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007010 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005812 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.014054 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.010190 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011826 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010743 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006537 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006671 |
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.004958 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004992 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015192 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016749 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.005959 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006532 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006594 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005786 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005786 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008770 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006262 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005208 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005208 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.007010 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005812 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005812 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.010190 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006672 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010743 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007300 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006052 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013315 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007659 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005035 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005374 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005182 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010399 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006701 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007782 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020313 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018799 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015640 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016744 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005243 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005235 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006052 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018799 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007659 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.005035 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005374 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005182 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010399 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006701 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007782 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005235 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016744 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020313 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.004633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0998 %
Double Excitation Contribution (+/-): 29.6213 % / 70.2790 %
||T1||/||T2|| : 0.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.019050 |
| 2 7 | 2 1 | 32 | | -0.009957 |
| 3 6 | 1 1 | 24 | | -0.019050 |
| 3 6 | 2 1 | 25 | | 0.009957 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.466910 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.509638 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.243189 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.261475 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.509638 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.261475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.006318
Printed all double excitations greater than 0.199900
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= 0.887823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864429 23.522305
2 0.887526 24.150801
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= 0.887526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864428 23.522287
2 0.887525 24.150783
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.240656625255951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8237 %
Double Excitation Contribution (+/-): 0.3099 % / 0.8664 %
||T1||/||T2|| : 9.1660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698040 |
| 3 6 | 1 1 | 24 | | 0.698040 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009432 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009432 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005572 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005572 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019428 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019428 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006098 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005606 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006098 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005606 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015378 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015378 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007548 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008827 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007548 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008827 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008703 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006447 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006447 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008703 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007168 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007168 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011813 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007785 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014336 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004514 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008761 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006565 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007200 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007785 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004563 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004563 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011813 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005120 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005120 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006565 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007200 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007137 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008761 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005116 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004377 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.014894 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016598 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008660 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005136 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005841 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006276 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005704 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006410 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005504 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006287 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007988 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005804 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004976 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005666 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007534 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004819 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005859 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006070 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005472 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007800 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005713 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005116 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004377 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.014894 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016598 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008660 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005841 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005136 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006276 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006410 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005504 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005704 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007988 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005804 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004976 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006287 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007534 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004819 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005859 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005666 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006070 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005472 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005713 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007137 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005988 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013169 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007634 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004853 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005258 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005169 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010019 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006745 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007791 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019549 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015375 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014336 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016167 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004514 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005168 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005988 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015375 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007634 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004853 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005258 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005169 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010019 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006745 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007791 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005168 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016167 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019549 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.004338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6836 %
Double Excitation Contribution (+/-): 0.3609 % / 0.9555 %
||T1||/||T2|| : 8.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.699443 |
| 3 6 | 1 1 | 24 | | 0.699443 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009417 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009417 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005505 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005505 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019643 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.019643 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006679 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006332 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006679 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.006332 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015590 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.015590 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007981 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009600 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.007981 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.009600 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009036 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.006620 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006620 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009036 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007707 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007707 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.014697 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.009238 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015356 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005247 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008915 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007151 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007142 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.009238 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005228 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005228 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.014697 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005269 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005269 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007151 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007142 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007283 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008915 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004979 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.015046 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016644 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.005724 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.006515 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005769 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006537 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005769 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.005195 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.008677 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006184 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005195 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005796 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006889 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005796 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.013493 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.009773 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.011546 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.010511 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.006352 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006510 |
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | -0.004865 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004979 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.015046 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.016644 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.005724 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006515 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006537 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005769 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005769 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008677 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006184 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005195 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005195 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.006889 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.005796 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005796 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.009773 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006510 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.010511 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007283 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006020 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013146 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007632 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004977 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005359 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005090 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010271 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006650 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007719 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020067 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.018605 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015356 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016518 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005247 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005239 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.006020 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.018605 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007632 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.004977 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005359 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005090 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010271 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006650 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007719 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005239 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016518 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020067 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.013146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.004589
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864407 23.521699
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.263775034987788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8247 %
Double Excitation Contribution (+/-): 0.3096 % / 0.8657 %
||T1||/||T2|| : 9.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698046 |
| 3 6 | 1 1 | 24 | | 0.698046 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009429 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009429 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.005571 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005571 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019423 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019423 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006095 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005603 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006095 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005603 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.015372 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.015372 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007542 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008821 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007542 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008821 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008697 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006442 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006442 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008697 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007164 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007164 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011805 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007779 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014323 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004515 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008759 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006563 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007198 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007779 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004561 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004561 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011805 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005121 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005121 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006563 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007198 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007135 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008759 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005114 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004375 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.014887 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016592 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.008652 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005134 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005837 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006275 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005703 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006405 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005502 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006286 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007987 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005799 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004975 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005665 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007532 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004816 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005857 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.006062 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005467 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007797 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005711 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005114 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004375 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.014887 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016592 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.008652 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005837 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005134 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006275 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006405 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005502 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005703 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007987 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005799 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004975 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006286 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007532 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004816 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005857 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005665 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006062 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005467 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005711 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007135 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005986 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013157 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007633 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004848 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005257 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005165 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010012 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006739 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007785 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019540 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015363 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014323 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016158 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004515 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005168 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005986 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015363 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007633 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004848 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005257 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005165 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010012 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006739 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007785 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005168 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.016158 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019540 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.004336
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6219987271
Total MP2 energy: -199.1099058460
Total CC2 energy: -199.1127682074
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0560173 | 28.73569 | 231769.002 | 97.35 |
| ^1Ag | 2 | 1.1251293 | 30.61633 | 246937.335 | 96.35 |
| ^1Ag | 3 | 1.1679717 | 31.78213 | 256340.156 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9800555 | 26.66867 | 215097.309 | 99.33 |
| ^3Ag | 2 | 1.0275335 | 27.96061 | 225517.534 | 99.11 |
| ^3Ag | 3 | 1.1211865 | 30.50904 | 246071.992 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5021571 | 13.66439 | 110210.747 | 97.49 |
| ^1B3u | 2 | 0.8855962 | 24.09830 | 194365.889 | 96.47 |
| ^1B3u | 3 | 1.1313653 | 30.78602 | 248305.985 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4418519 | 12.02340 | 96975.279 | 99.18 |
| ^3B3u | 2 | 0.8613212 | 23.43774 | 189038.150 | 98.82 |
| ^3B3u | 3 | 1.0989564 | 29.90413 | 241193.058 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5021571 | 13.66439 | 110210.747 | 97.49 |
| ^1B2u | 2 | 0.8855962 | 24.09830 | 194365.889 | 96.47 |
| ^1B2u | 3 | 1.1313653 | 30.78602 | 248305.985 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4418519 | 12.02340 | 96975.279 | 99.18 |
| ^3B2u | 2 | 0.8613212 | 23.43774 | 189038.150 | 98.82 |
| ^3B2u | 3 | 1.0989564 | 29.90413 | 241193.058 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0524020 | 28.63732 | 230975.542 | 97.21 |
| ^1B1g | 2 | 1.0560175 | 28.73570 | 231769.044 | 97.00 |
| ^1B1g | 3 | 1.2440282 | 33.85173 | 273032.631 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0275332 | 27.96060 | 225517.474 | 99.11 |
| ^3B1g | 2 | 1.0534640 | 28.66621 | 231208.620 | 98.96 |
| ^3B1g | 3 | 1.2318401 | 33.52007 | 270357.648 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8796378 | 23.93616 | 193058.187 | 96.98 |
| ^1B1u | 2 | 0.8824504 | 24.01270 | 193675.478 | 97.05 |
| ^1B1u | 3 | 0.9910502 | 26.96785 | 217510.371 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7968278 | 21.68279 | 174883.491 | 99.36 |
| ^3B1u | 2 | 0.8278841 | 22.52787 | 181699.560 | 99.16 |
| ^3B1u | 3 | 0.8610626 | 23.43070 | 188981.388 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7609691 | 20.70702 | 167013.412 | 96.76 |
| ^1B2g | 2 | 0.8555038 | 23.27944 | 187761.379 | 96.36 |
| ^1B2g | 3 | 0.9540722 | 25.96163 | 209394.644 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7418397 | 20.18648 | 162814.986 | 98.93 |
| ^3B2g | 2 | 0.8029964 | 21.85064 | 176237.333 | 98.93 |
| ^3B2g | 3 | 0.9450788 | 25.71690 | 207420.824 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7609691 | 20.70702 | 167013.412 | 96.76 |
| ^1B3g | 2 | 0.8555038 | 23.27944 | 187761.379 | 96.36 |
| ^1B3g | 3 | 0.9540722 | 25.96163 | 209394.644 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7418397 | 20.18648 | 162814.986 | 98.93 |
| ^3B3g | 2 | 0.8029964 | 21.85064 | 176237.333 | 98.93 |
| ^3B3g | 3 | 0.9450788 | 25.71690 | 207420.824 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8824502 | 24.01269 | 193675.439 | 97.05 |
| ^1Au | 2 | 0.8832789 | 24.03524 | 193857.312 | 97.16 |
| ^1Au | 3 | 1.4172001 | 38.56398 | 311039.461 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8610638 | 23.43074 | 188981.648 | 99.02 |
| ^3Au | 2 | 0.8844101 | 24.06602 | 194105.588 | 98.93 |
| ^3Au | 3 | 1.4041980 | 38.21017 | 308185.829 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0567509231
2 ^1Ag -197.9876389117
3 ^1Ag -197.9447965065
1 ^3Ag -198.1327127447
2 ^3Ag -198.0852347073
3 ^3Ag -197.9915817069
1 ^1B3u -198.6106110923
2 ^1B3u -198.2271720467
3 ^1B3u -197.9814028845
1 ^3B3u -198.6709163192
2 ^3B3u -198.2514470138
3 ^3B3u -198.0138117630
1 ^1B2u -198.6106110923
2 ^1B2u -198.2271720467
3 ^1B2u -197.9814028845
1 ^3B2u -198.6709163192
2 ^3B2u -198.2514470138
3 ^3B2u -198.0138117630
1 ^1B1g -198.0603661928
2 ^1B1g -198.0567507317
3 ^1B1g -197.8687399953
1 ^3B1g -198.0852349820
2 ^3B1g -198.0593042121
3 ^3B1g -197.8809281149
1 ^1B1u -198.2331303782
2 ^1B1u -198.2303177916
3 ^1B1u -198.1217180292
1 ^3B1u -198.3159403837
2 ^3B1u -198.2848840905
3 ^3B1u -198.2517056388
1 ^1B2g -198.3517991039
2 ^1B2g -198.2572644070
3 ^1B2g -198.1586960017
1 ^3B2g -198.3709285383
2 ^3B2g -198.3097718260
3 ^3B2g -198.1676893863
1 ^1B3g -198.3517991039
2 ^1B3g -198.2572644070
3 ^1B3g -198.1586960017
1 ^3B3g -198.3709285383
2 ^3B3g -198.3097718260
3 ^3B3g -198.1676893863
1 ^1Au -198.2303179709
2 ^1Au -198.2294892928
3 ^1Au -197.6955681309
1 ^3Au -198.2517044546
2 ^3Au -198.2283580645
3 ^3Au -197.7085702384
Total SCF energy: -198.6219987271
Total RSTAR energy: -199.1127682074
Total CCSD energy: -199.1163395656
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0551217 | 28.71132 | 231572.447 | 96.01 |
| ^1Ag | 2 | 1.1218201 | 30.52628 | 246211.041 | 89.68 |
| ^1Ag | 3 | 1.1705248 | 31.85160 | 256900.498 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9793528 | 26.64955 | 214943.103 | 99.34 |
| ^3Ag | 2 | 1.0286187 | 27.99014 | 225755.711 | 99.14 |
| ^3Ag | 3 | 1.1207986 | 30.49848 | 245986.867 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5025172 | 13.67419 | 110289.779 | 97.11 |
| ^1B3u | 2 | 0.8884910 | 24.17707 | 195001.224 | 96.04 |
| ^1B3u | 3 | 1.1348799 | 30.88165 | 249077.336 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4402673 | 11.98028 | 96627.511 | 99.11 |
| ^3B3u | 2 | 0.8631797 | 23.48831 | 189446.034 | 98.79 |
| ^3B3u | 3 | 1.1010409 | 29.96085 | 241650.533 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5025172 | 13.67419 | 110289.779 | 97.11 |
| ^1B2u | 2 | 0.8884910 | 24.17707 | 195001.224 | 96.04 |
| ^1B2u | 3 | 1.1348799 | 30.88165 | 249077.336 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4402673 | 11.98028 | 96627.511 | 99.11 |
| ^3B2u | 2 | 0.8631797 | 23.48831 | 189446.034 | 98.79 |
| ^3B2u | 3 | 1.1010409 | 29.96085 | 241650.533 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0542787 | 28.68838 | 231387.424 | 97.05 |
| ^1B1g | 2 | 1.0551221 | 28.71133 | 231572.523 | 95.13 |
| ^1B1g | 3 | 1.1899026 | 32.37890 | 261153.439 | 3.84 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0286182 | 27.99013 | 225755.603 | 99.14 |
| ^3B1g | 2 | 1.0515347 | 28.61372 | 230785.198 | 98.30 |
| ^3B1g | 3 | 1.1583711 | 31.52088 | 254233.076 | 14.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8826327 | 24.01766 | 193715.485 | 96.69 |
| ^1B1u | 2 | 0.8845014 | 24.06851 | 194125.619 | 96.80 |
| ^1B1u | 3 | 0.9951984 | 27.08073 | 218420.808 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7904186 | 21.50838 | 173476.820 | 99.26 |
| ^3B1u | 2 | 0.8283581 | 22.54077 | 181803.584 | 99.18 |
| ^3B1u | 3 | 0.8628292 | 23.47878 | 189369.124 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7640800 | 20.79168 | 167696.184 | 96.50 |
| ^1B2g | 2 | 0.8482609 | 23.08235 | 186171.736 | 94.46 |
| ^1B2g | 3 | 0.9562056 | 26.01968 | 209862.870 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7443675 | 20.25527 | 163369.772 | 98.95 |
| ^3B2g | 2 | 0.7989603 | 21.74082 | 175351.523 | 98.70 |
| ^3B2g | 3 | 0.9459835 | 25.74152 | 207619.382 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7640800 | 20.79168 | 167696.184 | 96.50 |
| ^1B3g | 2 | 0.8482609 | 23.08235 | 186171.736 | 94.46 |
| ^1B3g | 3 | 0.9562056 | 26.01968 | 209862.870 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7443675 | 20.25527 | 163369.772 | 98.95 |
| ^3B3g | 2 | 0.7989603 | 21.74082 | 175351.523 | 98.70 |
| ^3B3g | 3 | 0.9459835 | 25.74152 | 207619.382 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8845013 | 24.06850 | 194125.597 | 96.80 |
| ^1Au | 2 | 0.8852595 | 24.08914 | 194292.001 | 96.94 |
| ^1Au | 3 | 1.3872528 | 37.74907 | 304466.795 | 14.31 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8628261 | 23.47869 | 189368.440 | 99.04 |
| ^3Au | 2 | 0.8861643 | 24.11376 | 194490.573 | 98.94 |
| ^3Au | 3 | 1.3872453 | 37.74886 | 304465.141 | 64.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0612178533
2 ^1Ag -197.9945195079
3 ^1Ag -197.9458147590
1 ^3Ag -198.1369867193
2 ^3Ag -198.0877208498
3 ^3Ag -197.9955409235
1 ^1B3u -198.6138223544
2 ^1B3u -198.2278486060
3 ^1B3u -197.9814597075
1 ^3B3u -198.6760722246
2 ^3B3u -198.2531599125
3 ^3B3u -198.0152987136
1 ^1B2u -198.6138223544
2 ^1B2u -198.2278486060
3 ^1B2u -197.9814597075
1 ^3B2u -198.6760722246
2 ^3B2u -198.2531599125
3 ^3B2u -198.0152987136
1 ^1B1g -198.0620608776
2 ^1B1g -198.0612175045
3 ^1B1g -197.9264369336
1 ^3B1g -198.0877213416
2 ^3B1g -198.0648048238
3 ^3B1g -197.9579684268
1 ^1B1u -198.2337068625
2 ^1B1u -198.2318381539
3 ^1B1u -198.1211411268
1 ^3B1u -198.3259210092
2 ^3B1u -198.2879814804
3 ^3B1u -198.2535103436
1 ^1B2g -198.3522595234
2 ^1B2g -198.2680787131
3 ^1B2g -198.1601339657
1 ^3B2g -198.3719721084
2 ^3B2g -198.3173792316
3 ^3B2g -198.1703560476
1 ^1B3g -198.3522595234
2 ^1B3g -198.2680787131
3 ^1B3g -198.1601339657
1 ^3B3g -198.3719721084
2 ^3B3g -198.3173792316
3 ^3B3g -198.1703560476
1 ^1Au -198.2318382561
2 ^1Au -198.2310800661
3 ^1Au -197.7290867601
1 ^3Au -198.2535134574
2 ^3Au -198.2301753042
3 ^3Au -197.7290942961
Total SCF energy: -198.6219987271
Total RSTAR energy: -199.1163395656
Total CC3 energy: -199.1281815866
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0134335 | 27.57693 | 222422.940 | 19.98 |
| ^1Ag | 2 | 1.0341558 | 28.14081 | 226970.964 | 14.40 |
| ^1Ag | 3 | 1.0658591 | 29.00350 | 233929.040 | 88.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9816866 | 26.71305 | 215455.303 | 99.23 |
| ^3Ag | 2 | 1.0303107 | 28.03618 | 226127.069 | 98.97 |
| ^3Ag | 3 | 1.1208308 | 30.49936 | 245993.932 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5025862 | 13.67607 | 110304.919 | 96.70 |
| ^1B3u | 2 | 0.8878554 | 24.15978 | 194861.742 | 94.98 |
| ^1B3u | 3 | 1.1339274 | 30.85573 | 248868.302 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4405922 | 11.98912 | 96698.804 | 98.98 |
| ^3B3u | 2 | 0.8630067 | 23.48361 | 189408.065 | 98.46 |
| ^3B3u | 3 | 1.1004897 | 29.94585 | 241529.573 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5025862 | 13.67607 | 110304.919 | 96.70 |
| ^1B2u | 2 | 0.8878554 | 24.15978 | 194861.742 | 94.98 |
| ^1B2u | 3 | 1.1339274 | 30.85573 | 248868.302 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4405922 | 11.98912 | 96698.804 | 98.98 |
| ^3B2u | 2 | 0.8630067 | 23.48361 | 189408.065 | 98.46 |
| ^3B2u | 3 | 1.1004897 | 29.94585 | 241529.573 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0134278 | 27.57677 | 222421.686 | 13.59 |
| ^1B1g | 2 | 1.0557638 | 28.72880 | 231713.378 | 96.48 |
| ^1B1g | 3 | 1.0658596 | 29.00352 | 233929.147 | 83.77 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9781146 | 26.61585 | 214671.330 | 17.67 |
| ^3B1g | 2 | 1.0303116 | 28.03620 | 226127.253 | 98.97 |
| ^3B1g | 3 | 1.0603386 | 28.85328 | 232717.424 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8838200 | 24.04997 | 193976.064 | 96.08 |
| ^1B1u | 2 | 0.8858072 | 24.10404 | 194412.213 | 96.14 |
| ^1B1u | 3 | 0.9934071 | 27.03198 | 218027.652 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7905073 | 21.51080 | 173496.302 | 99.16 |
| ^3B1u | 2 | 0.8304909 | 22.59881 | 182271.682 | 99.00 |
| ^3B1u | 3 | 0.8644071 | 23.52171 | 189715.418 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7650852 | 20.81903 | 167916.788 | 95.75 |
| ^1B2g | 2 | 0.8457031 | 23.01275 | 185610.378 | 92.70 |
| ^1B2g | 3 | 0.9571999 | 26.04673 | 210081.084 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7459683 | 20.29883 | 163721.120 | 98.71 |
| ^3B2g | 2 | 0.7975313 | 21.70193 | 175037.887 | 98.32 |
| ^3B2g | 3 | 0.9475779 | 25.78491 | 207969.299 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7650852 | 20.81903 | 167916.788 | 95.75 |
| ^1B3g | 2 | 0.8457031 | 23.01275 | 185610.378 | 92.70 |
| ^1B3g | 3 | 0.9571999 | 26.04673 | 210081.084 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7459683 | 20.29883 | 163721.120 | 98.71 |
| ^3B3g | 2 | 0.7975313 | 21.70193 | 175037.887 | 98.32 |
| ^3B3g | 3 | 0.9475779 | 25.78491 | 207969.299 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8858063 | 24.10402 | 194412.011 | 96.14 |
| ^1Au | 2 | 0.8865531 | 24.12434 | 194575.917 | 96.27 |
| ^1Au | 3 | 1.2511046 | 34.04429 | 274585.715 | 0.93 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8644066 | 23.52170 | 189715.308 | 98.82 |
| ^3Au | 2 | 0.8875250 | 24.15078 | 194789.212 | 98.68 |
| ^3Au | 3 | 1.2124828 | 32.99334 | 266109.219 | 0.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1147480963
2 ^1Ag -198.0940257731
3 ^1Ag -198.0623224437
1 ^3Ag -198.1464949842
2 ^3Ag -198.0978708431
3 ^3Ag -198.0073507528
1 ^1B3u -198.6255953890
2 ^1B3u -198.2403261525
3 ^1B3u -197.9942541580
1 ^3B3u -198.6875894111
2 ^3B3u -198.2651749338
3 ^3B3u -198.0276918698
1 ^1B2u -198.6255953890
2 ^1B2u -198.2403261525
3 ^1B2u -197.9942541580
1 ^3B2u -198.6875894111
2 ^3B2u -198.2651749338
3 ^3B2u -198.0276918698
1 ^1B1g -198.1147538099
2 ^1B1g -198.0724177430
3 ^1B1g -198.0623219559
1 ^3B1g -198.1500670301
2 ^3B1g -198.0978700015
3 ^3B1g -198.0678429726
1 ^1B1u -198.2443615995
2 ^1B1u -198.2423743606
3 ^1B1u -198.1347745020
1 ^3B1u -198.3376742643
2 ^3B1u -198.2976906892
3 ^3B1u -198.2637745300
1 ^1B2g -198.3630963979
2 ^1B2g -198.2824784716
3 ^1B2g -198.1709817305
1 ^3B2g -198.3822132678
2 ^3B2g -198.3306502841
3 ^3B2g -198.1806037294
1 ^1B3g -198.3630963979
2 ^1B3g -198.2824784716
3 ^1B3g -198.1709817305
1 ^3B3g -198.3822132678
2 ^3B3g -198.3306502841
3 ^3B3g -198.1806037294
1 ^1Au -198.2423752790
2 ^1Au -198.2416284680
3 ^1Au -197.8770770008
1 ^3Au -198.2637750350
2 ^3Au -198.2406566253
3 ^3Au -197.9156987596
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7638.148 1947.751
Date and time (Linux) : Wed Oct 9 12:17:23 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 7 minutes 19 seconds
Total wall time used in DALTON: 32 minutes 28 seconds
Date and time (Linux) : Wed Oct 9 12:17:23 2019
Host name : nazare073.cluster
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