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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 11:50:26 2019
Host name : nazare087.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 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.20000000 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 1.2000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
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: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.321873 0.000000 1.000000 0.000000
IC 15.321873 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32984.15 MHz ( 1.100233 cm-1)
@ Nuclear repulsion energy : 33.750000000000 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 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.387861 -1.867184 -0.781618
Huckel EHT eigenvalues for symmetry : 2
-0.820906
Huckel EHT eigenvalues for symmetry : 3
-0.820906
Huckel EHT eigenvalues for symmetry : 5
-26.388667 -1.420117 -0.524952
Huckel EHT eigenvalues for symmetry : 6
-0.639094
Huckel EHT eigenvalues for symmetry : 7
-0.639094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:50:26 2019
Host name : nazare087.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 -198.571735425 2.38D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000014
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.745037307 5.27D-01 -1.73D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997388
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.754165381 1.15D-01 -9.13D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000297
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.755010529 3.77D-02 -8.45D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999158
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.755077306 6.70D-03 -6.68D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999484
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.755079590 7.22D-04 -2.28D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999434
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.755079625 8.51D-05 -3.43D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999437
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.755079625 6.60D-06 -5.62D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999437
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.755079625 4.41D-07 -3.30D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.755079625068 4.41D-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 -26.41477279 -1.85326472 -0.80659065 0.68426966 0.91558614
2.03237469 2.63681963 3.22731358 3.96442097 6.55290860
6.98231654 8.70139436 8.88812243 10.07478513 13.41493860
22.08305980
2 B3u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667
7.28553718 8.78529993 8.87730858
3 B2u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667
7.28553718 8.78529993 8.87730858
4 B1g 2.03237469 6.98231654 8.70139436
5 B1u -26.41442418 -1.45372056 0.22558505 0.78785752 1.26241631
2.37723522 3.19284142 3.47691412 5.83036455 7.61121916
8.85479485 8.90271489 9.45693474 12.36485327 14.53611234
22.38162025
6 B2g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986
8.19437924 9.04679340 9.69067072
7 B3g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986
8.19437924 9.04679340 9.69067072
8 Au 2.37723522 7.61121916 8.90271489
E(LUMO) : 0.22558505 au (symmetry 5)
- E(HOMO) : -0.63158470 au (symmetry 6)
------------------------------------------
gap : 0.85716975 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.167 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.755079625068
@ Nuclear repulsion: 33.750000000000
@ Electronic energy: -232.505079625068
@ Final gradient norm: 0.000000440932
Date and time (Linux) : Wed Oct 9 11:50:26 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7038 -0.0021 0.0019 -0.0369 -0.0117 0.0000 0.0099
2 F :s -0.0113 0.6521 0.1943 0.2003 -0.0466 0.0000 0.1566
3 F :s 0.0038 0.0005 -0.0090 0.5234 -0.1042 -0.0000 0.1750
4 F :s 0.0011 -0.0556 0.1243 -2.0499 0.1346 -0.0000 -0.5058
5 F :pz -0.0024 -0.1292 0.6345 0.0896 0.0520 0.0000 -0.0519
6 F :pz 0.0012 -0.0110 0.0263 0.0971 1.0173 0.0000 -0.6506
7 F :pz 0.0007 0.0280 -0.0308 -0.1667 -1.0451 -0.0000 0.4638
8 F :dxx 0.0009 -0.0010 0.0014 0.0519 -0.0048 0.0052 0.0225
9 F :dyy 0.0009 -0.0010 0.0014 0.0519 -0.0048 -0.0052 0.0225
10 F :dzz 0.0008 0.0030 -0.0056 0.0533 -0.0143 -0.0000 -0.0027
11 F :dxx 0.0015 -0.0008 -0.0029 0.3681 -0.0631 -0.3413 0.3289
12 F :dyy 0.0015 -0.0008 -0.0029 0.3681 -0.0631 0.3413 0.3289
13 F :dzz 0.0015 0.0121 -0.0267 0.3794 -0.1085 -0.0000 -0.2829
14 F :fxxz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 0.0085 0.0506
15 F :fyyz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 -0.0085 0.0506
16 F :fzzz 0.0000 -0.0014 0.0010 -0.0059 -0.0703 0.0000 0.0398
Orbital 8 9 10 11 12 13
1 F :s 0.6733 -0.0011 0.3044 -0.0000 0.0000 -0.0217
2 F :s 3.0846 0.0647 0.9182 -0.0000 0.0000 -0.0425
3 F :s -0.9905 -0.0276 -0.3651 0.0000 -0.0000 -0.0063
4 F :s 0.6539 -0.0698 -0.2117 0.0000 -0.0000 0.0262
5 F :pz 0.0436 -2.5462 0.0807 0.0000 -0.0000 -0.1865
6 F :pz -0.1549 4.0404 1.0421 0.0000 0.0000 3.0537
7 F :pz -0.0417 0.1231 -0.2232 0.0000 -0.0000 -0.4326
8 F :dxx -0.1405 0.0014 -0.1118 -0.0211 0.4064 0.1385
9 F :dyy -0.1405 0.0014 -0.1118 0.0211 -0.4064 0.1385
10 F :dzz -0.1408 -0.0014 0.0315 0.0000 -0.0000 -0.2511
11 F :dxx -0.8127 -0.0608 -0.0618 -0.0150 -0.1905 -0.1040
12 F :dyy -0.8127 -0.0608 -0.0618 0.0150 0.1905 -0.1040
13 F :dzz -0.7274 0.0565 -0.1590 -0.0000 -0.0000 0.1400
14 F :fxxz 0.0225 -0.2685 0.0521 -0.3461 -0.0261 -0.5376
15 F :fyyz 0.0225 -0.2685 0.0521 0.3461 0.0261 -0.5376
16 F :fzzz 0.0014 -0.3074 -0.3296 -0.0000 0.0000 -0.4423
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136
2 F :px 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588
3 F :px -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257
4 F :dxz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663
5 F :dxz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169
6 F :fxxx -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217
7 F :fxyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217
8 F :fxzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166
Orbital 8
1 F :px 0.0848
2 F :px 2.5359
3 F :px -0.3551
4 F :dxz 0.4730
5 F :dxz -0.1838
6 F :fxxx -0.4368
7 F :fxyy -0.4368
8 F :fxzz -0.4415
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136
2 F :py 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588
3 F :py -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257
4 F :dyz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663
5 F :dyz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169
6 F :fxxy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217
7 F :fyyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217
8 F :fyzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166
Orbital 8
1 F :py 0.0848
2 F :py 2.5359
3 F :py -0.3551
4 F :dyz 0.4730
5 F :dyz -0.1838
6 F :fxxy -0.4368
7 F :fyyy -0.4368
8 F :fyzz -0.4415
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0104 0.0422 0.8129
2 F :dxy 0.6826 0.0301 -0.3811
3 F :fxyz -0.0170 0.6921 -0.0522
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7036 0.0006 0.0052 0.0627 -0.1241 0.0000 -0.2528
2 F :s -0.0124 0.7204 -0.2737 0.0831 -0.6658 0.0000 -0.9596
3 F :s 0.0043 0.0035 -0.0085 -0.2374 -0.7185 -0.0000 -0.0142
4 F :s -0.0004 0.0314 -0.5095 0.1697 6.0701 -0.0000 2.9717
5 F :pz -0.0029 0.1297 0.7112 -0.4025 0.0807 0.0000 -1.0319
6 F :pz 0.0027 -0.0144 -0.0640 -0.5096 0.3607 0.0000 1.1463
7 F :pz 0.0017 -0.0253 0.5339 1.2745 -2.4085 0.0000 -1.3096
8 F :dxx 0.0010 0.0014 -0.0043 -0.0311 -0.0475 0.0007 0.0253
9 F :dyy 0.0010 0.0014 -0.0043 -0.0311 -0.0475 -0.0007 0.0253
10 F :dzz 0.0009 -0.0013 0.0033 -0.0193 -0.0641 0.0000 0.0059
11 F :dxx 0.0019 0.0031 -0.0027 -0.1319 -0.5669 -0.3698 -0.3009
12 F :dyy 0.0019 0.0031 -0.0027 -0.1319 -0.5669 0.3698 -0.3009
13 F :dzz 0.0012 -0.0017 0.0004 -0.2335 -0.5593 -0.0000 0.5790
14 F :fxxz -0.0001 0.0003 0.0058 0.0315 -0.0232 -0.0043 -0.0832
15 F :fyyz -0.0001 0.0003 0.0058 0.0315 -0.0232 0.0043 -0.0832
16 F :fzzz 0.0000 0.0009 0.0068 0.0367 -0.0185 -0.0000 -0.0909
Orbital 8 9 10 11 12
1 F :s -0.5497 -0.1171 -0.0000 -0.0006 0.0000
2 F :s -2.5845 -0.6028 0.0000 -0.0915 0.0000
3 F :s 1.1658 0.1941 -0.0000 0.1886 -0.0000
4 F :s -3.3210 0.0595 0.0000 -1.5735 -0.0000
5 F :pz -0.3579 2.4505 -0.0000 0.2863 -0.0000
6 F :pz 0.4483 -4.5587 0.0000 -1.0678 0.0000
7 F :pz 1.0798 -0.6702 -0.0000 0.6816 0.0000
8 F :dxx 0.1464 0.0075 0.0595 -0.2035 0.4090
9 F :dyy 0.1464 0.0075 -0.0595 -0.2035 -0.4090
10 F :dzz 0.1286 0.0330 -0.0000 0.4662 0.0000
11 F :dxx 1.0487 0.0882 -0.0076 0.3179 -0.2246
12 F :dyy 1.0487 0.0882 0.0076 0.3179 0.2246
13 F :dzz 0.8299 0.8342 -0.0000 -0.0556 -0.0000
14 F :fxxz -0.0303 0.1744 -0.3562 0.2209 0.0622
15 F :fyyz -0.0303 0.1744 0.3562 0.2209 -0.0622
16 F :fzzz -0.0431 0.3197 0.0000 0.0614 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301
2 F :px -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010
3 F :px 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669
4 F :dxz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176
5 F :dxz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683
6 F :fxxx 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386
7 F :fxyy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386
8 F :fxzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205
Orbital 8
1 F :px 0.3323
2 F :px -1.7296
3 F :px -0.0388
4 F :dxz -0.6752
5 F :dxz 0.6965
6 F :fxxx 0.3065
7 F :fxyy 0.3065
8 F :fxzz -0.1048
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301
2 F :py -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010
3 F :py 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669
4 F :dyz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176
5 F :dyz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683
6 F :fxxy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386
7 F :fyyy 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386
8 F :fyzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205
Orbital 8
1 F :py 0.3323
2 F :py -1.7296
3 F :py -0.0388
4 F :dyz -0.6752
5 F :dyz 0.6965
6 F :fxxy 0.3065
7 F :fyyy 0.3065
8 F :fyzz -0.1048
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0015 -0.1189 -0.8179
2 F :dxy 0.7396 0.0153 0.4492
3 F :fxyz 0.0086 0.7123 -0.1244
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:50:26 2019
Host name : nazare087.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 -26.4148
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4144
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 : -199.2646181838267694
Iter. 1: Coupled cluster CC2 energy : -199.2645926730008341
Iter. 2: Coupled cluster CC2 energy : -199.2694027801837251
Iter. 3: Coupled cluster CC2 energy : -199.2700011604755730
Iter. 4: Coupled cluster CC2 energy : -199.2699502690657312
Iter. 5: Coupled cluster CC2 energy : -199.2699464830539853
Iter. 6: Coupled cluster CC2 energy : -199.2699520478879549
Iter. 7: Coupled cluster CC2 energy : -199.2699516664002033
Iter. 8: Coupled cluster CC2 energy : -199.2699516628304650
CC2 energy converged to within 0.10D-07 is -199.269951662830
Final 2-norm of the CC vector function: 2.56833734D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7550796251
Total MP2 energy: -199.2646181838
Total CC2 energy: -199.2699516628
+--------------------------------------------+
! 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. 14
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0564586967 28.7477034989
2 1.1028859723 30.0110539330
3 1.1226654023 30.5492796017
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.213492966090968
@@ 1 2 -198.167065690494923
@@ 1 3 -198.147286260512544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0776 %
Double Excitation Contribution : 5.9224 %
||T1||/||T2|| : 3.9856
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 | | -0.403501 |
| 5 5 | 1 1 | 41 | | 0.851484 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.083112 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.106137 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.077253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8948 %
Double Excitation Contribution : 3.1052 %
||T1||/||T2|| : 5.5860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.205055 |
| 3 3 | 1 1 | 34 | | 0.205055 |
| 6 6 | 1 1 | 55 | | -0.664559 |
| 7 7 | 1 1 | 62 | | 0.664559 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037051 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037051 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.060231 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.060231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1692 %
Double Excitation Contribution : 3.8308 %
||T1||/||T2|| : 5.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.869288 |
| 5 5 | 1 1 | 41 | | 0.372064 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.068049 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.063895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039145
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9662254015 26.2923306342
2 1.0187818264 27.7224637048
3 1.0671506912 29.0386474672
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.303726261309009
@@ 1 2 -198.251169836410156
@@ 1 3 -198.202800971666591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9507 %
Double Excitation Contribution (+/-): 0.2390 % / 0.8102 %
||T1||/||T2|| : 9.7111
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 | | -0.872084 |
| 6 6 | 1 1 | 55 | | -0.254080 |
| 7 7 | 1 1 | 62 | | -0.254080 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.3288 % / 0.4579 %
||T1||/||T2|| : 11.2300
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 | | 0.477228 |
| 2 2 | 1 1 | 27 | | -0.322589 |
| 3 3 | 1 1 | 34 | | -0.322589 |
| 5 5 | 1 1 | 41 | | 0.344765 |
| 6 6 | 1 1 | 55 | | -0.448085 |
| 7 7 | 1 1 | 62 | | -0.448085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.006619 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007619 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.007638 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.004844 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007619 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.007638 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.004844 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005440 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017093 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.005845 |
| 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | -0.004307 |
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003983 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.010405 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004522 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.006382 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.004605 |
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003983 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.010405 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004522 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.006382 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.004605 |
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.007488 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.003656 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004340 |
| 6 2 6 2 | 1 2 1 1 | 55 28 | (+) 1513 | 0.003662 |
| 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | -0.003599 |
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.010694 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.003656 |
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.010694 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004340 |
| 7 3 7 3 | 1 2 1 1 | 62 35 | (+) 1926 | 0.003662 |
| 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | -0.003599 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.004144 |
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004652 |
| 6 5 6 5 | 1 3 1 1 | 55 43 | (+) 1528 | 0.003983 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.004144 |
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004652 |
| 7 5 7 5 | 1 3 1 1 | 62 43 | (+) 1934 | 0.003983 |
| 6 6 6 6 | 3 1 1 1 | 57 55 | (-) 1651 | 0.003739 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.014083 |
| 7 7 7 7 | 3 1 1 1 | 64 62 | (-) 2078 | 0.003739 |
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004096 |
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.004773 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.008744 |
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.005542 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 2826 | 0.005765 |
| 6 1 5 2 | 1 3 1 1 | 31 17 | (-) 2828 | -0.003601 |
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.004999 |
| 6 4 5 3 | 1 1 1 1 | 31 28 | (-) 2839 | 0.003601 |
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.004999 |
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.005671 |
| 5 6 6 5 | 4 1 1 1 | 41 31 | (-) 3197 | 0.003642 |
| 8 6 7 5 | 1 1 1 1 | 52 31 | (-) 3703 | -0.003642 |
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.004595 |
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.004595 |
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004096 |
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.004773 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.008744 |
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.005542 |
| 7 4 5 2 | 1 1 1 1 | 31 15 | (-) 4311 | 0.003601 |
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.004999 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 4314 | 0.005765 |
| 7 1 5 3 | 1 3 1 1 | 31 20 | (-) 4316 | 0.003601 |
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.004999 |
| 8 7 6 5 | 1 1 1 1 | 38 31 | (-) 4565 | -0.003642 |
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.005671 |
| 5 7 7 5 | 4 1 1 1 | 44 31 | (-) 4808 | -0.003642 |
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.004595 |
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.004595 |
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.008456 |
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.008456 |
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.014976 |
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006340 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.015210 |
| 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 6170 | -0.003783 |
| 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 6224 | -0.003867 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.008876 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.015844 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.012506 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006318 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007801 |
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.008876 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.015844 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.012506 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006318 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007801 |
| 1 5 5 1 | 1 1 1 1 | 43 1 | (-) 6923 | 0.003905 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.011474 |
| 1 5 5 1 | 4 1 1 2 | 46 15 | (-) 7069 | -0.004367 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007283 |
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009032 |
| 2 5 6 1 | 2 1 1 2 | 57 15 | (-) 7630 | 0.003706 |
| 2 5 6 1 | 3 1 1 2 | 58 15 | (-) 7687 | -0.003793 |
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.005535 |
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009032 |
| 3 5 7 1 | 2 1 1 2 | 64 15 | (-) 8050 | 0.003706 |
| 3 5 7 1 | 3 1 1 2 | 65 15 | (-) 8114 | -0.003793 |
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.005535 |
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.007884 |
| 2 6 6 2 | 1 1 1 1 | 56 29 | (-) 7588 | 0.004631 |
| 2 6 6 2 | 3 1 1 1 | 58 29 | (-) 7701 | 0.003754 |
| 3 6 7 2 | 1 1 1 1 | 63 29 | (-) 8001 | 0.004072 |
| 2 7 6 3 | 1 1 1 1 | 56 36 | (-) 7595 | 0.004072 |
| 3 7 7 3 | 1 1 1 1 | 63 36 | (-) 8008 | 0.004631 |
| 3 7 7 3 | 3 1 1 1 | 65 36 | (-) 8135 | 0.003754 |
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.005500 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (+) 7658 | 0.003809 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004884 |
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.005500 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (+) 8078 | 0.003809 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004884 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.006956 |
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.003809 |
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.005121 |
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.003809 |
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.005121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.003548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1505 %
Double Excitation Contribution (+/-): 0.2632 % / 0.5863 %
||T1||/||T2|| : 10.8035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.353201 |
| 3 3 | 1 1 | 34 | | -0.353201 |
| 6 6 | 1 1 | 55 | | 0.607886 |
| 7 7 | 1 1 | 62 | | -0.607886 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.022315 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.021404 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.022712 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.021404 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.022712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018434
*******************************************************************************
--------------------------
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 0.2680934798 7.2951946843
2 0.9171453298 24.9567939461
3 1.0298180459 28.0227745124
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.001858182982772
@@ 2 2 -198.352806333009937
@@ 2 3 -198.240133616963845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6305 %
Double Excitation Contribution : 3.3695 %
||T1||/||T2|| : 5.3552
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 | | 0.968338 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.101658 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.045308 |
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.039430 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037976 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.040862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196602
Printed all double excitations greater than 0.036712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2735 %
Double Excitation Contribution : 4.7265 %
||T1||/||T2|| : 4.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.956418 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.046426 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.089897 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047758 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.047781 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.048122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0773 %
Double Excitation Contribution : 5.9227 %
||T1||/||T2|| : 3.9855
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 | | 0.963561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.049550 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.055696 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062252 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139914 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.058581 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.052815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048673
*******************************************************************************
--------------------------
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 0.2142654493 5.8304594642
2 0.8946437138 24.3444938280
3 1.0035739555 27.3086364862
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.055686213516452
@@ 2 2 -198.375307949003798
@@ 2 3 -198.266377707330264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9939 %
Double Excitation Contribution (+/-): 0.2648 % / 0.7413 %
||T1||/||T2|| : 9.9192
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 | | 0.977367 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043902 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021454 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.025615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5167 %
Double Excitation Contribution (+/-): 0.4976 % / 0.9858 %
||T1||/||T2|| : 8.1496
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 | | -0.253588 |
| 5 6 | 2 1 | 39 | | 0.941040 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.043257 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5813 %
Double Excitation Contribution (+/-): 0.9201 % / 1.4986 %
||T1||/||T2|| : 6.3518
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 | | 0.947457 |
| 5 6 | 2 1 | 39 | | 0.217606 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.063635 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.032660 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.033293 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.071568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031104
*******************************************************************************
--------------------------
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 0.2680934798 7.2951946843
2 0.9171453298 24.9567939461
3 1.0298180459 28.0227745124
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.001858182982772
@@ 3 2 -198.352806333009909
@@ 3 3 -198.240133616963874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6305 %
Double Excitation Contribution : 3.3695 %
||T1||/||T2|| : 5.3552
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 | | 0.968338 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.045308 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037976 |
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.039430 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.101658 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.040862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196602
Printed all double excitations greater than 0.036712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2735 %
Double Excitation Contribution : 4.7265 %
||T1||/||T2|| : 4.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.956418 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.046426 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.089897 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047758 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.048122 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.047781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0773 %
Double Excitation Contribution : 5.9227 %
||T1||/||T2|| : 3.9855
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 | | 0.963561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.049550 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.055696 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.052815 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062252 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139914 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.058581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048673
*******************************************************************************
--------------------------
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 0.2142654493 5.8304594642
2 0.8946437138 24.3444938280
3 1.0035739555 27.3086364862
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.055686213516424
@@ 3 2 -198.375307949003798
@@ 3 3 -198.266377707330264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9939 %
Double Excitation Contribution (+/-): 0.2648 % / 0.7413 %
||T1||/||T2|| : 9.9192
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 | | 0.977367 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021454 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043902 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.025615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5167 %
Double Excitation Contribution (+/-): 0.4976 % / 0.9858 %
||T1||/||T2|| : 8.1496
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 | | -0.253588 |
| 5 7 | 2 1 | 42 | | 0.941040 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.043257 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5813 %
Double Excitation Contribution (+/-): 0.9201 % / 1.4986 %
||T1||/||T2|| : 6.3518
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 | | 0.947457 |
| 5 7 | 2 1 | 42 | | 0.217606 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.063635 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.032660 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.033293 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.071568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031104
*******************************************************************************
--------------------------
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. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0988181371 29.9003625048
2 1.1028861260 30.0110581148
3 1.1543625494 31.4118028494
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.171133525755209
@@ 4 2 -198.167065536816438
@@ 4 3 -198.115589113428655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9899 %
Double Excitation Contribution : 3.0101 %
||T1||/||T2|| : 5.6764
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 | | 0.243742 |
| 3 2 | 1 1 | 7 | | -0.243738 |
| 6 7 | 1 1 | 31 | | 0.651605 |
| 7 6 | 1 1 | 24 | | -0.651591 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.056653 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.056655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5710 %
Double Excitation Contribution : 3.4290 %
||T1||/||T2|| : 5.3069
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 | | 0.204712 |
| 3 2 | 1 1 | 7 | | 0.204714 |
| 6 7 | 1 1 | 31 | | 0.663446 |
| 7 6 | 1 1 | 24 | | 0.663450 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.060131 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.060132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5466 %
Double Excitation Contribution : 6.4534 %
||T1||/||T2|| : 3.8073
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 | | 0.658053 |
| 3 2 | 1 1 | 7 | | 0.658249 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.055121 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.055097 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.104226 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.104194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.193439
Printed all double excitations greater than 0.050807
*******************************************************************************
--------------------------
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. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0671501088 29.0386316213
2 1.0997443598 29.9255663062
3 1.1479842392 31.2382401986
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.202801553992771
@@ 4 2 -198.170207303068594
@@ 4 3 -198.121967423676239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1505 %
Double Excitation Contribution (+/-): 0.2632 % / 0.5863 %
||T1||/||T2|| : 10.8033
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 | | 0.353209 |
| 3 2 | 1 1 | 7 | | 0.353203 |
| 6 7 | 1 1 | 31 | | 0.607888 |
| 7 6 | 1 1 | 24 | | 0.607879 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021405 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022714 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.021406 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8481 %
Double Excitation Contribution (+/-): 0.3631 % / 0.7888 %
||T1||/||T2|| : 9.2637
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 | | 0.245105 |
| 3 2 | 1 1 | 7 | | -0.245102 |
| 6 7 | 1 1 | 31 | | 0.658189 |
| 7 6 | 1 1 | 24 | | -0.658179 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.027010 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.028664 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.027011 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.028665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0730 %
Double Excitation Contribution (+/-): 1.1509 % / 1.7761 %
||T1||/||T2|| : 5.7589
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 | | 0.607337 |
| 3 2 | 1 1 | 7 | | 0.607272 |
| 6 7 | 1 1 | 31 | | -0.340299 |
| 7 6 | 1 1 | 24 | | -0.340252 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.049307 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.049318 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.034642 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.034646 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.053469 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.053481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034217
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6673176199 18.1586361445
2 0.9590219588 26.0963149865
3 1.0353541701 28.1734201148
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.602634042955003
@@ 5 2 -198.310929704038017
@@ 5 3 -198.234597492772593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9738 %
Double Excitation Contribution : 3.0262 %
||T1||/||T2|| : 5.6608
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 | | 0.214707 |
| 3 7 | 1 1 | 63 | | 0.214707 |
| 5 1 | 1 2 | 15 | | 0.920303 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.085662 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.042220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0424 %
Double Excitation Contribution : 3.9576 %
||T1||/||T2|| : 4.9263
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 | | 0.690950 |
| 3 7 | 1 1 | 63 | | -0.690950 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.070829 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.070829 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064277 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8761 %
Double Excitation Contribution : 5.1239 %
||T1||/||T2|| : 4.3031
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 | | 0.606397 |
| 3 7 | 1 1 | 63 | | 0.606397 |
| 5 1 | 1 2 | 15 | | -0.251773 |
| 5 1 | 2 2 | 16 | | -0.325425 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.082389 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.082389 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061370 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050204 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050204 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045272
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4239826712 11.5371553656
2 0.8985988554 24.4521187038
3 0.9350784189 25.4447781228
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.845968991584840
@@ 5 2 -198.371352807469890
@@ 5 3 -198.334873243942610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4909 %
Double Excitation Contribution (+/-): 0.1385 % / 0.3706 %
||T1||/||T2|| : 13.9794
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 | | 0.974194 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8860 %
Double Excitation Contribution (+/-): 0.4727 % / 0.6413 %
||T1||/||T2|| : 9.4215
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 | | 0.680944 |
| 3 7 | 1 1 | 63 | | 0.680944 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.032878 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.032878 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.021409 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.028632 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.028632 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.021409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6441 %
Double Excitation Contribution (+/-): 0.4901 % / 0.8658 %
||T1||/||T2|| : 8.5294
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 | | -0.696476 |
| 3 7 | 1 1 | 63 | | 0.696476 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.034212 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.034212 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.025661 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.025661 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.032204 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.032204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023289
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4613834016 12.5548810093
2 0.8288235513 22.5534360966
3 1.0422241086 28.3603606522
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.808568261220927
@@ 6 2 -198.441128111534681
@@ 6 3 -198.227727554221900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3155 %
Double Excitation Contribution : 4.6845 %
||T1||/||T2|| : 4.5108
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 | | 0.962362 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.055263 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.134710 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.047745 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048505 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.057327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6869 %
Double Excitation Contribution : 4.3131 %
||T1||/||T2|| : 4.7101
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 | | 0.970774 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.099294 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.041712 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.046516 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.058689 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046145 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.046691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1499 %
Double Excitation Contribution : 3.8501 %
||T1||/||T2|| : 4.9974
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 | | 0.936926 |
| 5 2 | 2 1 | 16 | | -0.272655 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.082216 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042172 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.048678 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.042329 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039243
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4183470784 11.3838030823
2 0.8087841062 22.0081350558
3 1.0319030870 28.0795113666
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.851604584471659
@@ 6 2 -198.461167556662417
@@ 6 3 -198.238048575873364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7852 %
Double Excitation Contribution (+/-): 0.2755 % / 0.9393 %
||T1||/||T2|| : 9.0178
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 | | 0.977037 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.025807 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.054995 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023670 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4922 %
Double Excitation Contribution (+/-): 0.5522 % / 0.9556 %
||T1||/||T2|| : 8.0823
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 | | 0.981614 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048322 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7150 %
Double Excitation Contribution (+/-): 0.4170 % / 0.8680 %
||T1||/||T2|| : 8.7649
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 | | 0.922378 |
| 5 2 | 2 1 | 16 | | -0.356572 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.037880 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.040879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022671
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4613834016 12.5548810093
2 0.8288235513 22.5534360966
3 1.0422241086 28.3603606522
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.808568261220927
@@ 7 2 -198.441128111534681
@@ 7 3 -198.227727554221872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3155 %
Double Excitation Contribution : 4.6845 %
||T1||/||T2|| : 4.5108
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 | | 0.962362 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.055263 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.047745 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.134710 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.057327 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6869 %
Double Excitation Contribution : 4.3131 %
||T1||/||T2|| : 4.7101
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 | | 0.970774 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.099294 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.041712 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.046516 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.058689 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046145 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.046691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1499 %
Double Excitation Contribution : 3.8501 %
||T1||/||T2|| : 4.9974
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 | | 0.936926 |
| 5 3 | 2 1 | 19 | | -0.272655 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.082216 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042172 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.048678 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041633 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.042329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039243
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4183470784 11.3838030823
2 0.8087841062 22.0081350558
3 1.0319030870 28.0795113666
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.851604584471659
@@ 7 2 -198.461167556662417
@@ 7 3 -198.238048575873336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7852 %
Double Excitation Contribution (+/-): 0.2755 % / 0.9393 %
||T1||/||T2|| : 9.0178
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 | | 0.977037 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.025807 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.054995 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028132 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4922 %
Double Excitation Contribution (+/-): 0.5522 % / 0.9556 %
||T1||/||T2|| : 8.0823
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 | | 0.981614 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048322 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7150 %
Double Excitation Contribution (+/-): 0.4170 % / 0.8680 %
||T1||/||T2|| : 8.7649
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 | | 0.922378 |
| 5 3 | 2 1 | 19 | | -0.356572 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.037880 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.040879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022671
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 24
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 0.9583279266 26.0774294103
2 0.9590214184 26.0963002803
3 1.2965150581 35.2799693803
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.311623736212084
@@ 8 2 -198.310930244479437
@@ 8 3 -197.973436604718444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0774 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 7 | 1 1 | 31 | | 0.691149 |
| 3 6 | 1 1 | 24 | | -0.691020 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.070493 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.070507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0423 %
Double Excitation Contribution : 3.9577 %
||T1||/||T2|| : 4.9262
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 | | 0.690696 |
| 3 6 | 1 1 | 24 | | 0.691204 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.070857 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.070807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2011 %
Double Excitation Contribution : 5.7989 %
||T1||/||T2|| : 4.0305
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 | | 0.685358 |
| 7 2 | 1 1 | 7 | | 0.685625 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.097526 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.097486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194115
Printed all double excitations greater than 0.048162
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 24
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 0.9350791152 25.4447970704
2 0.9589699674 26.0949002290
3 1.2828295439 34.9075675946
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.334872547630880
@@ 8 2 -198.310981695420281
@@ 8 3 -197.987122118943461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6441 %
Double Excitation Contribution (+/-): 0.4901 % / 0.8658 %
||T1||/||T2|| : 8.5295
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 | | 0.696477 |
| 3 6 | 1 1 | 24 | | 0.696475 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034211 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034211 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032203 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4776 %
Double Excitation Contribution (+/-): 0.5458 % / 0.9766 %
||T1||/||T2|| : 8.0428
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 | | -0.699218 |
| 3 6 | 1 1 | 24 | | 0.699235 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.035690 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.035691 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033606 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.033606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5806 %
Double Excitation Contribution (+/-): 0.9193 % / 1.5001 %
||T1||/||T2|| : 6.3508
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 | | 0.695500 |
| 7 2 | 1 1 | 7 | | 0.695472 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.045893 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.050081 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.045893 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.050080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
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 : -199.2699516628304650
Iter. 1: Coupled cluster CCSD energy : -199.2605146290673019
Iter. 2: Coupled cluster CCSD energy : -199.2678827912833128
Iter. 3: Coupled cluster CCSD energy : -199.2690795759530999
Iter. 4: Coupled cluster CCSD energy : -199.2691778662316153
Iter. 5: Coupled cluster CCSD energy : -199.2691935521940536
Iter. 6: Coupled cluster CCSD energy : -199.2691812765438044
Iter. 7: Coupled cluster CCSD energy : -199.2691783955349649
Iter. 8: Coupled cluster CCSD energy : -199.2691778983451343
Iter. 9: Coupled cluster CCSD energy : -199.2691777061240828
Iter. 10: Coupled cluster CCSD energy : -199.2691776834690813
Iter. 11: Coupled cluster CCSD energy : -199.2691776609152896
Iter. 12: Coupled cluster CCSD energy : -199.2691776585524508
CCSD energy converged to within 0.10D-07 is -199.269177658552
Final 2-norm of the CC vector function: 1.03731416D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7550796251
Total RSTAR energy: -199.2699516628
Total CCSD energy: -199.2691776586
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7088321013 19.2883026493
2 0.7182147707 19.5436180706
3 1.0190458638 27.7296485268
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.560345557235735
@@ 1 2 -198.550962887859043
@@ 1 3 -198.250131794776536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4529 %
Double Excitation Contribution : 99.5471 %
||T1||/||T2|| : 0.0674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.015146 |
| 3 3 | 1 1 | 34 | | 0.015146 |
| 6 6 | 1 1 | 55 | | 0.043562 |
| 7 7 | 1 1 | 62 | | -0.043562 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.616248 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.616248 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.263711 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.263711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.013459
Printed all double excitations greater than 0.199547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8721 %
Double Excitation Contribution : 98.1279 %
||T1||/||T2|| : 0.1381
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 | | -0.116812 |
| 6 6 | 1 1 | 55 | | 0.043326 |
| 7 7 | 1 1 | 62 | | 0.043326 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.605623 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.605623 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.273301 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.273301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.027365
Printed all double excitations greater than 0.198119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9806 %
Double Excitation Contribution : 15.0194 %
||T1||/||T2|| : 2.3787
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 | | -0.250902 |
| 5 5 | 1 1 | 41 | | 0.863641 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.096100 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.254737 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.123796 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.105421 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.105421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184370
Printed all double excitations greater than 0.077510
--------------------------
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 0.9557164013 26.0063661913
2 1.0131752537 27.5699011004
3 1.0646970100 28.9718794051
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.313461257262958
@@ 1 2 -198.256002404853604
@@ 1 3 -198.204480648597752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5036 %
Double Excitation Contribution (+/-): 0.2202 % / 1.2763 %
||T1||/||T2|| : 8.1133
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 | | -0.888546 |
| 6 6 | 1 1 | 55 | | -0.223612 |
| 7 7 | 1 1 | 62 | | -0.223612 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.042377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0942 %
Double Excitation Contribution (+/-): 0.3092 % / 0.5966 %
||T1||/||T2|| : 10.4594
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 | | 0.462472 |
| 2 2 | 1 1 | 27 | | -0.352210 |
| 3 3 | 1 1 | 34 | | -0.352210 |
| 5 5 | 1 1 | 41 | | 0.304075 |
| 6 6 | 1 1 | 55 | | -0.447605 |
| 7 7 | 1 1 | 62 | | -0.447605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.004956 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007349 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.007198 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.005554 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007349 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.007198 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.005554 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005561 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.015268 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007263 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004507 |
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003959 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009564 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.006479 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.004797 |
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003959 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009564 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.006479 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.004797 |
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.009467 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004499 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.005423 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.003972 |
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.011941 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004499 |
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.011941 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.005423 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.003972 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.004869 |
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004102 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.004869 |
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004102 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.014489 |
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004246 |
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.006518 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.010733 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.011842 |
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.004843 |
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007423 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.007091 |
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.004585 |
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.005963 |
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.005963 |
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008257 |
| 5 6 6 5 | 4 1 1 1 | 41 31 | (-) 3197 | 0.003819 |
| 8 6 7 5 | 1 1 1 1 | 52 31 | (-) 3703 | -0.003819 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.006291 |
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005512 |
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005512 |
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004246 |
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.006518 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.010733 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.011842 |
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.004843 |
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007423 |
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.005963 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.007091 |
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.004585 |
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.005963 |
| 8 7 6 5 | 1 1 1 1 | 38 31 | (-) 4565 | -0.003819 |
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008257 |
| 5 7 7 5 | 4 1 1 1 | 44 31 | (-) 4808 | -0.003819 |
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005512 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.006291 |
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005512 |
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.006652 |
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.006652 |
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.018875 |
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006164 |
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006098 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.017709 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007739 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.013324 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.013580 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006204 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.006955 |
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007739 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.013324 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.013580 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006204 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.006955 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.012434 |
| 1 5 5 1 | 4 1 1 2 | 46 15 | (-) 7069 | -0.004085 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006930 |
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009606 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.005661 |
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.005604 |
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009606 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.005661 |
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.005604 |
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005535 |
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004254 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004823 |
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004254 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004823 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007312 |
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005159 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.008256 |
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.008223 |
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005159 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.008256 |
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.008223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.003807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1316 %
Double Excitation Contribution (+/-): 0.1855 % / 0.6828 %
||T1||/||T2|| : 10.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.399140 |
| 3 3 | 1 1 | 34 | | -0.399140 |
| 6 6 | 1 1 | 55 | | 0.578599 |
| 7 7 | 1 1 | 62 | | -0.578599 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.022881 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020776 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.020776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018637
*******************************************************************************
--------------------------
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 0.2656554264 7.2288518745
2 0.9237894412 25.1375894149
3 1.0407653358 28.3206654242
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.003522232181041
@@ 2 2 -198.345388217306493
@@ 2 3 -198.228412322775370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5175 %
Double Excitation Contribution : 4.4825 %
||T1||/||T2|| : 4.6162
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 | | 0.961987 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.136137 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048175 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.048041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9234 %
Double Excitation Contribution : 5.0766 %
||T1||/||T2|| : 4.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.943564 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058425 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.046714 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.077879 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049193 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.055551 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.049835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9598 %
Double Excitation Contribution : 7.0402 %
||T1||/||T2|| : 3.6338
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 | | 0.948650 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.053158 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.059211 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.165509 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.192831
Printed all double excitations greater than 0.053067
*******************************************************************************
--------------------------
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 0.2111265216 5.7450448950
2 0.8977621796 24.4293515972
3 1.0147183529 27.6118909655
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.058051136996596
@@ 2 2 -198.371415478991878
@@ 2 3 -198.254459305659992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8365 %
Double Excitation Contribution (+/-): 0.2006 % / 0.9629 %
||T1||/||T2|| : 9.2166
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 | | 0.975510 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.054239 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022831 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5499 %
Double Excitation Contribution (+/-): 0.3378 % / 1.1122 %
||T1||/||T2|| : 8.2439
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 | | -0.314680 |
| 5 6 | 2 1 | 39 | | 0.920184 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.033550 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.037454 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.026571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4830 %
Double Excitation Contribution (+/-): 0.6889 % / 1.8282 %
||T1||/||T2|| : 6.2233
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 | | 0.922172 |
| 5 6 | 2 1 | 39 | | 0.280706 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.056512 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.031735 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.086773 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031730
*******************************************************************************
--------------------------
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 0.2656554264 7.2288518745
2 0.9237894412 25.1375894148
3 1.0407653358 28.3206654242
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.003522232181041
@@ 3 2 -198.345388217306493
@@ 3 3 -198.228412322775370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5175 %
Double Excitation Contribution : 4.4825 %
||T1||/||T2|| : 4.6162
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 | | 0.961987 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048175 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.048041 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.136137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9234 %
Double Excitation Contribution : 5.0766 %
||T1||/||T2|| : 4.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.943564 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058425 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.046714 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.077879 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049193 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.049835 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.055551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9598 %
Double Excitation Contribution : 7.0402 %
||T1||/||T2|| : 3.6338
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 | | 0.948650 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.053158 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.059211 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.165509 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.192831
Printed all double excitations greater than 0.053067
*******************************************************************************
--------------------------
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 0.2111265216 5.7450448950
2 0.8977621796 24.4293515972
3 1.0147183529 27.6118909655
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.058051136996625
@@ 3 2 -198.371415478991906
@@ 3 3 -198.254459305659992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8365 %
Double Excitation Contribution (+/-): 0.2006 % / 0.9629 %
||T1||/||T2|| : 9.2166
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 | | 0.975510 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022831 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.054239 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5499 %
Double Excitation Contribution (+/-): 0.3378 % / 1.1122 %
||T1||/||T2|| : 8.2439
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 | | -0.314680 |
| 5 7 | 2 1 | 42 | | 0.920184 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.033550 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.037454 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.026571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4830 %
Double Excitation Contribution (+/-): 0.6889 % / 1.8282 %
||T1||/||T2|| : 6.2233
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 | | 0.922172 |
| 5 7 | 2 1 | 42 | | 0.280706 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.056512 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.031735 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.086773 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031730
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7088323995 19.2883107641
2 1.0989578783 29.9041650565
3 1.1030719255 30.0161139763
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.560345259022995
@@ 4 2 -198.170219780271367
@@ 4 3 -198.166105733042457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2384 %
Double Excitation Contribution : 99.7616 %
||T1||/||T2|| : 0.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.010993 |
| 3 2 | 1 1 | 7 | | 0.010993 |
| 6 7 | 1 1 | 31 | | -0.031606 |
| 7 6 | 1 1 | 24 | | -0.031606 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894212 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.382638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.009765
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9762 %
Double Excitation Contribution : 3.0238 %
||T1||/||T2|| : 5.6631
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 | | 0.335637 |
| 3 2 | 1 1 | 7 | | -0.335637 |
| 6 7 | 1 1 | 31 | | 0.609245 |
| 7 6 | 1 1 | 24 | | -0.609245 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047204 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0990 %
Double Excitation Contribution : 3.9010 %
||T1||/||T2|| : 4.9633
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 | | 0.325343 |
| 3 2 | 1 1 | 7 | | 0.325343 |
| 6 7 | 1 1 | 31 | | 0.611398 |
| 7 6 | 1 1 | 24 | | 0.611398 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.067001 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.047704 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039502
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6894438799 18.7607223074
2 1.0646942715 28.9718048883
3 1.0979207976 29.8759446545
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.579733778644709
@@ 4 2 -198.204483387037243
@@ 4 3 -198.171256860993026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8979 %
Double Excitation Contribution (+/-): 0.1454 % / 98.9567 %
||T1||/||T2|| : 0.0952
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 | | -0.062507 |
| 7 6 | 1 1 | 24 | | 0.062507 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.909618 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.331589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.018951
Printed all double excitations greater than 0.199100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1316 %
Double Excitation Contribution (+/-): 0.1857 % / 0.6827 %
||T1||/||T2|| : 10.6842
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 | | 0.399151 |
| 3 2 | 1 1 | 7 | | 0.399151 |
| 6 7 | 1 1 | 31 | | 0.578591 |
| 7 6 | 1 1 | 24 | | 0.578591 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020771 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.1983 % / 1.0744 %
||T1||/||T2|| : 8.8076
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 | | 0.354951 |
| 3 2 | 1 1 | 7 | | -0.354951 |
| 6 7 | 1 1 | 31 | | 0.605449 |
| 7 6 | 1 1 | 24 | | -0.605449 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.046951 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.022914 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
*******************************************************************************
--------------------------
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 0.6642208906 18.0743698547
2 0.9645754860 26.2474341494
3 1.0485756826 28.5331957726
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.604956767939854
@@ 5 2 -198.304602172538011
@@ 5 3 -198.220601975947460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8374 %
Double Excitation Contribution : 4.1626 %
||T1||/||T2|| : 4.7983
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 | | 0.212698 |
| 3 7 | 1 1 | 63 | | 0.212698 |
| 5 1 | 1 2 | 15 | | 0.913877 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.112321 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.045799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8322 %
Double Excitation Contribution : 4.1678 %
||T1||/||T2|| : 4.7952
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 | | 0.687889 |
| 3 7 | 1 1 | 63 | | -0.687889 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.067724 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.067724 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062026 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4172 %
Double Excitation Contribution : 6.5828 %
||T1||/||T2|| : 3.7671
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 | | 0.592507 |
| 3 7 | 1 1 | 63 | | 0.592507 |
| 5 1 | 1 2 | 15 | | -0.240409 |
| 5 1 | 2 2 | 16 | | -0.354223 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.073838 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.073838 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.066466 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.053936 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053936 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.072778 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.072778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.193305
Printed all double excitations greater than 0.051314
*******************************************************************************
--------------------------
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 0.4126902097 11.2298718552
2 0.7884782942 21.4555858045
3 0.7911058846 21.5270861774
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.856487448874361
@@ 5 2 -198.480699364359225
@@ 5 3 -198.478071773924000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4008 %
Double Excitation Contribution (+/-): 0.1252 % / 0.4739 %
||T1||/||T2|| : 12.8803
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 | | 0.972729 |
| 5 1 | 2 2 | 16 | | -0.199836 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004083 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009250 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011390 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.007764 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004872 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004234 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008226 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003684 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.003638 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013437 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005189 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005132 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005132 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013825 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007296 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005775 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006728 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006728 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010906 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006019 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003541 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003541 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010176 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008092 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006875 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004199 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008226 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008982 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005183 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004084 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004700 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005988 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007484 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003234 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003844 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004084 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004700 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004005 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005988 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007484 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003234 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003844 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003767 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006149 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003354 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005630 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | 0.003288 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003767 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006149 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006171 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003793 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004894 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003379 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004330 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003696 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003793 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004894 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003379 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004330 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003696 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003375 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003277 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003248 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007145 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003653 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005209 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003769 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003701 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004721 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004539 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003547 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003441 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008481 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011044 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003653 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005209 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003769 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003701 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004721 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004539 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003547 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003441 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008481 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011044 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003263 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003263 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008067 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004303 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003988 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009384 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005262 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003407 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005319 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003942 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005832 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006573 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004440 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003263 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003263 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008067 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004303 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003988 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009384 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005262 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003407 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005319 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003942 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005832 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006573 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.003096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3395 %
Double Excitation Contribution (+/-): 0.1492 % / 96.5113 %
||T1||/||T2|| : 0.1859
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 | | 0.125539 |
| 3 7 | 1 1 | 63 | | -0.125539 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.678187 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.678187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.036548
Printed all double excitations greater than 0.196632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5913 %
Double Excitation Contribution (+/-): 0.1485 % / 94.2602 %
||T1||/||T2|| : 0.2434
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 | | -0.159443 |
| 3 7 | 1 1 | 63 | | -0.159443 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.669988 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.669988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.047292
Printed all double excitations greater than 0.194328
*******************************************************************************
--------------------------
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 0.4477685523 12.1844021144
2 0.8366174204 22.7655180640
3 1.0275246649 27.9603684413
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.821409106228714
@@ 6 2 -198.432560238124012
@@ 6 3 -198.241652993671664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2865 %
Double Excitation Contribution : 8.7135 %
||T1||/||T2|| : 3.2367
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 | | 0.940696 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.065557 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.225007 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.067992 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.066362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6015 %
Double Excitation Contribution : 4.3985 %
||T1||/||T2|| : 4.6621
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 | | 0.967576 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.094841 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.043941 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.053164 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047392 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.053282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4257 %
Double Excitation Contribution : 46.5743 %
||T1||/||T2|| : 1.0710
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 | | 0.671113 |
| 5 2 | 2 1 | 16 | | -0.239997 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.631617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.146186
Printed all double excitations greater than 0.136491
*******************************************************************************
--------------------------
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 0.4121439077 11.2150062216
2 0.8147777796 22.1712312071
3 0.9715392414 26.4369275732
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.857033750875274
@@ 6 2 -198.454399878928371
@@ 6 3 -198.297638417137534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3085 %
Double Excitation Contribution (+/-): 0.1830 % / 1.5085 %
||T1||/||T2|| : 7.6235
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 | | 0.973478 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030654 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.085179 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198301
Printed all double excitations greater than 0.026012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6007 %
Double Excitation Contribution (+/-): 0.3888 % / 1.0104 %
||T1||/||T2|| : 8.3944
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 | | 0.977697 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.047341 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.038827 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9326 %
Double Excitation Contribution (+/-): 1.9618 % / 60.1056 %
||T1||/||T2|| : 0.7818
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 | | 0.534644 |
| 5 2 | 1 1 | 15 | | 0.210166 |
| 5 2 | 2 1 | 16 | | -0.184212 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.727914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.123179
Printed all double excitations greater than 0.157566
*******************************************************************************
--------------------------
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 0.4477685523 12.1844021144
2 0.8366174204 22.7655180640
3 1.0275246649 27.9603684413
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.821409106228714
@@ 7 2 -198.432560238124040
@@ 7 3 -198.241652993671664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2865 %
Double Excitation Contribution : 8.7135 %
||T1||/||T2|| : 3.2367
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 | | 0.940696 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.065557 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.067992 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.225007 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.066362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6015 %
Double Excitation Contribution : 4.3985 %
||T1||/||T2|| : 4.6621
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 | | 0.967576 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.094841 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.043941 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.053164 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047392 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.053282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4257 %
Double Excitation Contribution : 46.5743 %
||T1||/||T2|| : 1.0710
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 | | 0.671113 |
| 5 3 | 2 1 | 19 | | -0.239997 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.631617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.146186
Printed all double excitations greater than 0.136491
*******************************************************************************
--------------------------
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 0.4121439077 11.2150062216
2 0.8147777796 22.1712312071
3 0.9715392414 26.4369275732
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.857033750875274
@@ 7 2 -198.454399878928399
@@ 7 3 -198.297638417137563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3085 %
Double Excitation Contribution (+/-): 0.1830 % / 1.5085 %
||T1||/||T2|| : 7.6235
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 | | 0.973478 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030654 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.085179 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198301
Printed all double excitations greater than 0.026012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6007 %
Double Excitation Contribution (+/-): 0.3888 % / 1.0104 %
||T1||/||T2|| : 8.3944
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 | | 0.977697 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.047341 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.038827 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9326 %
Double Excitation Contribution (+/-): 1.9618 % / 60.1056 %
||T1||/||T2|| : 0.7818
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 | | 0.534644 |
| 5 3 | 1 1 | 18 | | 0.210166 |
| 5 3 | 2 1 | 19 | | -0.184212 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.727914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.123179
Printed all double excitations greater than 0.157566
*******************************************************************************
--------------------------
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 0.7849243375 21.3588777244
2 0.9645748956 26.2474180841
3 0.9654713338 26.2718114077
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.484253321017974
@@ 8 2 -198.304602762929477
@@ 8 3 -198.303706324752568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6946 %
Double Excitation Contribution : 99.3054 %
||T1||/||T2|| : 0.0836
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 | | -0.056421 |
| 3 6 | 1 1 | 24 | | 0.056421 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.687908 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.687908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.016669
Printed all double excitations greater than 0.199304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8321 %
Double Excitation Contribution : 4.1679 %
||T1||/||T2|| : 4.7951
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 | | 0.687889 |
| 3 6 | 1 1 | 24 | | 0.687889 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.067723 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.067722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8436 %
Double Excitation Contribution : 4.1564 %
||T1||/||T2|| : 4.8020
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 | | 0.687106 |
| 3 6 | 1 1 | 24 | | -0.687106 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.067945 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.067945 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.049298 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.049298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040774
*******************************************************************************
--------------------------
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 0.7884787970 21.4555994862
2 0.9408422441 25.6016197843
3 0.9634471657 26.2167309910
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.480698861565145
@@ 8 2 -198.328335414485480
@@ 8 3 -198.305730492884351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3392 %
Double Excitation Contribution (+/-): 0.1491 % / 96.5116 %
||T1||/||T2|| : 0.1859
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 | | -0.125535 |
| 3 6 | 1 1 | 24 | | -0.125535 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.678190 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.678190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.036547
Printed all double excitations greater than 0.196632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6548 %
Double Excitation Contribution (+/-): 0.3323 % / 1.0129 %
||T1||/||T2|| : 8.5636
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 | | 0.692773 |
| 3 6 | 1 1 | 24 | | 0.692773 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.033841 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.033841 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027139 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.028179 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.027139 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.028179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5232 %
Double Excitation Contribution (+/-): 0.3785 % / 1.0983 %
||T1||/||T2|| : 8.1679
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 | | -0.696673 |
| 3 6 | 1 1 | 24 | | 0.696673 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034355 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.034355 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027413 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.027413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024305
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 : -199.2691776585524508
Iter. 1: Coupled cluster CC3 energy : -199.2847157772252444
Iter. 2: Coupled cluster CC3 energy : -199.2839478223952767
Iter. 3: Coupled cluster CC3 energy : -199.2845492059828132
Iter. 4: Coupled cluster CC3 energy : -199.2845878004120266
Iter. 5: Coupled cluster CC3 energy : -199.2845722719096102
Iter. 6: Coupled cluster CC3 energy : -199.2845707318373343
Iter. 7: Coupled cluster CC3 energy : -199.2845716440627939
Iter. 8: Coupled cluster CC3 energy : -199.2845711290439397
Iter. 9: Coupled cluster CC3 energy : -199.2845712433545486
Iter. 10: Coupled cluster CC3 energy : -199.2845711912798095
Iter. 11: Coupled cluster CC3 energy : -199.2845712119363668
Iter. 12: Coupled cluster CC3 energy : -199.2845712134574967
CC3 energy converged to within 0.10D-07 is -199.284571213457
Final 2-norm of the CC vector function: 8.33641245D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7550796251
Total RSTAR energy: -199.2691776586
Total CC3 energy: -199.2845712135
+--------------------------------------------+
! 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= 1.019046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5422731312 14.7560025192
2 0.5606066106 15.2548818725
3 0.9708293746 26.4176111153
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.742298082280826
@@ 1 2 -198.723964602826953
@@ 1 3 -198.313741838829856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2140 %
Double Excitation Contribution : 99.7860 %
||T1||/||T2|| : 0.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009708 |
| 3 3 | 1 1 | 34 | | 0.009708 |
| 6 6 | 1 1 | 55 | | 0.029264 |
| 7 7 | 1 1 | 62 | | -0.029264 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.635237 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.635237 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.215761 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.215761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.009252
Printed all double excitations greater than 0.199786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9325 %
Double Excitation Contribution : 99.0675 %
||T1||/||T2|| : 0.0970
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 | | -0.082663 |
| 6 6 | 1 1 | 55 | | 0.029337 |
| 7 7 | 1 1 | 62 | | 0.029337 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620353 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.620353 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.243830 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.243830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.019313
Printed all double excitations greater than 0.199065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7058 %
Double Excitation Contribution : 33.2942 %
||T1||/||T2|| : 1.4155
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 | | 0.785269 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.391016 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.153091 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.220301 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.220301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.163347
Printed all double excitations greater than 0.115402
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.970829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543863 14.799272
2 0.562047 15.294071
3 0.971594 26.438420
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.971594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543839 14.798622
2 0.562025 15.293483
3 0.971587 26.438230
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.312984100850855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2159 %
Double Excitation Contribution : 99.7841 %
||T1||/||T2|| : 0.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009748 |
| 3 3 | 1 1 | 34 | | 0.009748 |
| 6 6 | 1 1 | 55 | | 0.029412 |
| 7 7 | 1 1 | 62 | | -0.029412 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.634826 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.634826 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.216691 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.216691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.009294
Printed all double excitations greater than 0.199784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9360 %
Double Excitation Contribution : 99.0640 %
||T1||/||T2|| : 0.0972
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 | | -0.082766 |
| 6 6 | 1 1 | 55 | | 0.029461 |
| 7 7 | 1 1 | 62 | | 0.029461 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620023 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.620023 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.244488 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.244488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.019350
Printed all double excitations greater than 0.199062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0194 %
Double Excitation Contribution : 32.9806 %
||T1||/||T2|| : 1.4255
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 | | 0.786957 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.389957 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.153084 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.217935 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.217935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.163731
Printed all double excitations greater than 0.114858
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555936 15.127781
2 0.573061 15.593792
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555637 15.119641
2 0.572788 15.586351
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555644 15.119835
2 0.572794 15.586529
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.711776804109604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2286 %
Double Excitation Contribution : 99.7714 %
||T1||/||T2|| : 0.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010152 |
| 3 3 | 1 1 | 34 | | 0.010152 |
| 6 6 | 1 1 | 55 | | 0.030325 |
| 7 7 | 1 1 | 62 | | -0.030325 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.631950 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.631950 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.223215 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.223215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.009562
Printed all double excitations greater than 0.199771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9634 %
Double Excitation Contribution : 99.0366 %
||T1||/||T2|| : 0.0986
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 | | -0.083656 |
| 6 6 | 1 1 | 55 | | 0.030317 |
| 7 7 | 1 1 | 62 | | 0.030317 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.617706 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.617706 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.249063 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.249063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.019631
Printed all double excitations greater than 0.199034
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556106 15.132425
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556094 15.132100
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 -198.728476742662679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2291 %
Double Excitation Contribution : 99.7709 %
||T1||/||T2|| : 0.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010160 |
| 3 3 | 1 1 | 34 | | 0.010160 |
| 6 6 | 1 1 | 55 | | 0.030367 |
| 7 7 | 1 1 | 62 | | -0.030367 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.631844 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.631844 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.223444 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.223444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.009573
Printed all double excitations greater than 0.199771
--------------------------
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= 1.064697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9528236887 25.9276514770
2 1.0129001684 27.5624156497
3 1.0648904244 28.9771424795
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.331747524779217
@@ 1 2 -198.271671045018792
@@ 1 3 -198.219680789071646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0459 %
Double Excitation Contribution (+/-): 0.2815 % / 1.6726 %
||T1||/||T2|| : 7.0834
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 | | -0.897876 |
| 6 6 | 1 1 | 55 | | -0.205291 |
| 7 7 | 1 1 | 62 | | -0.205291 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048847 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.030013 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.030013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.3736 % / 0.7393 %
||T1||/||T2|| : 9.4264
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 | | 0.466606 |
| 2 2 | 1 1 | 27 | | -0.358214 |
| 3 3 | 1 1 | 34 | | -0.358214 |
| 5 5 | 1 1 | 41 | | 0.274704 |
| 6 6 | 1 1 | 55 | | -0.449954 |
| 7 7 | 1 1 | 62 | | -0.449954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005671 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008302 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008266 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006250 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008302 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008266 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006250 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006063 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017092 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007895 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004871 |
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004267 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011175 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004375 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007186 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005203 |
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004267 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011175 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004375 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007186 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005203 |
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010380 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006369 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004519 |
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013395 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 |
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013395 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006369 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004519 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 |
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004258 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 |
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004258 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016430 |
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004471 |
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007130 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012355 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016414 |
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006152 |
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007494 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011062 |
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005879 |
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006270 |
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006270 |
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009447 |
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005675 |
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005675 |
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004471 |
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007130 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012355 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016414 |
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006152 |
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007494 |
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006270 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011062 |
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005879 |
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006270 |
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 |
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005675 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009447 |
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005675 |
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007178 |
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007178 |
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020086 |
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006169 |
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006663 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019349 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014732 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015908 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006668 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007713 |
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014732 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015908 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006668 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007713 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014548 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007753 |
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009844 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007272 |
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006618 |
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009844 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007272 |
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006618 |
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005846 |
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004615 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005243 |
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004615 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005243 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007997 |
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005431 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009965 |
| 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004289 |
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009209 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004508 |
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005431 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009965 |
| 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004289 |
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009209 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.004220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9285 %
Double Excitation Contribution (+/-): 0.2219 % / 0.8496 %
||T1||/||T2|| : 9.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.404170 |
| 3 3 | 1 1 | 34 | | -0.404170 |
| 6 6 | 1 1 | 55 | | 0.574203 |
| 7 7 | 1 1 | 62 | | -0.574203 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.025558 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.023650 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.023650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020702
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= 1.064890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.952824 25.927652
2 1.012900 27.562420
3 1.064891 28.977149
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 -198.219680544673452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0459 %
Double Excitation Contribution (+/-): 0.2815 % / 1.6726 %
||T1||/||T2|| : 7.0834
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 | | -0.897876 |
| 6 6 | 1 1 | 55 | | -0.205291 |
| 7 7 | 1 1 | 62 | | -0.205291 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048847 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.030013 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.030013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.3736 % / 0.7393 %
||T1||/||T2|| : 9.4264
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 | | 0.466606 |
| 2 2 | 1 1 | 27 | | -0.358215 |
| 3 3 | 1 1 | 34 | | -0.358215 |
| 5 5 | 1 1 | 41 | | 0.274703 |
| 6 6 | 1 1 | 55 | | -0.449954 |
| 7 7 | 1 1 | 62 | | -0.449954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005671 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008302 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008266 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006250 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008302 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008266 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006250 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006063 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017092 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007895 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004871 |
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004267 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011175 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004375 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007186 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005203 |
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004267 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011175 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004375 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007186 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005203 |
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010380 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006369 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004519 |
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013395 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 |
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013395 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006369 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004519 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 |
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004258 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 |
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004258 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016430 |
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004471 |
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007130 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012355 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016414 |
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006152 |
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007494 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011062 |
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005879 |
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006270 |
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006270 |
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009447 |
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005675 |
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005675 |
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004471 |
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007130 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012355 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016414 |
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006152 |
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007494 |
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006270 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011062 |
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005879 |
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006270 |
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 |
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005675 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009447 |
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005675 |
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007178 |
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007178 |
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020086 |
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006169 |
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006663 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019349 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014732 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015908 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006668 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007713 |
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014732 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015908 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006668 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007713 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014548 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007753 |
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009844 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007273 |
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006618 |
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009844 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007273 |
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006618 |
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005846 |
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004615 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005243 |
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004615 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005243 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007997 |
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005431 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009965 |
| 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004289 |
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009209 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004508 |
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005431 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009965 |
| 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004289 |
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009209 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.004220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9285 %
Double Excitation Contribution (+/-): 0.2219 % / 0.8496 %
||T1||/||T2|| : 9.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.404170 |
| 3 3 | 1 1 | 34 | | -0.404170 |
| 6 6 | 1 1 | 55 | | 0.574203 |
| 7 7 | 1 1 | 62 | | -0.574203 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.025558 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.023650 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.023650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020702
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= 1.012900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.952906 25.929903
2 1.012902 27.562459
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.271669465612121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0522 %
Double Excitation Contribution (+/-): 0.2808 % / 1.6670 %
||T1||/||T2|| : 7.0951
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 | | -0.897669 |
| 6 6 | 1 1 | 55 | | -0.205675 |
| 7 7 | 1 1 | 62 | | -0.205675 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048760 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.029923 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.029923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8885 %
Double Excitation Contribution (+/-): 0.3729 % / 0.7386 %
||T1||/||T2|| : 9.4322
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 | | 0.466639 |
| 2 2 | 1 1 | 27 | | -0.358104 |
| 3 3 | 1 1 | 34 | | -0.358104 |
| 5 5 | 1 1 | 41 | | 0.275251 |
| 6 6 | 1 1 | 55 | | -0.449854 |
| 7 7 | 1 1 | 62 | | -0.449854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005663 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008289 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008253 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006240 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008289 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008253 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006240 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006059 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017075 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007889 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004869 |
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004262 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011154 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004370 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007175 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005196 |
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004262 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011154 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004370 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007175 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005196 |
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010365 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006360 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004507 |
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013376 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 |
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013376 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006360 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004507 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 |
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004253 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 |
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004253 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016403 |
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004468 |
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007128 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012353 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016396 |
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006148 |
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007499 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011043 |
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005876 |
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006273 |
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006273 |
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009452 |
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005679 |
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005679 |
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004468 |
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007128 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012353 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016396 |
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006148 |
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007499 |
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006273 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011043 |
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005876 |
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006273 |
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 |
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005679 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009452 |
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005679 |
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007167 |
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007167 |
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020103 |
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006179 |
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006666 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019345 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014717 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015888 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006664 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007705 |
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014717 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015888 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006664 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007705 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014525 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007744 |
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009848 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007248 |
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006603 |
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009848 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007248 |
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006603 |
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005837 |
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004609 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005238 |
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004609 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005238 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007995 |
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005430 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009960 |
| 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004288 |
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009210 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004523 |
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005430 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009960 |
| 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004288 |
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009210 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.004217
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.952906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.952989 25.932148
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.331582298442299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0596 %
Double Excitation Contribution (+/-): 0.2795 % / 1.6609 %
||T1||/||T2|| : 7.1088
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 | | -0.897463 |
| 6 6 | 1 1 | 55 | | -0.206055 |
| 7 7 | 1 1 | 62 | | -0.206055 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048704 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.029841 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.029841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027860
*******************************************************************************
--------------------------
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= 1.040765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2631467937 7.1605885060
2 0.9210944259 25.0642543165
3 1.0355777107 28.1795029657
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.021424419793590
@@ 2 2 -198.363476787567549
@@ 2 3 -198.248993502735544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3241 %
Double Excitation Contribution : 5.6759 %
||T1||/||T2|| : 4.0766
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 | | 0.955647 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.163261 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055073 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194241
Printed all double excitations greater than 0.047648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9624 %
Double Excitation Contribution : 7.0376 %
||T1||/||T2|| : 3.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.934365 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075690 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056398 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.092068 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054995 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067401 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.069281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192834
Printed all double excitations greater than 0.053057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1651 %
Double Excitation Contribution : 10.8349 %
||T1||/||T2|| : 2.8687
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 | | 0.933851 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.072184 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.071789 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.220229 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188855
Printed all double excitations greater than 0.065833
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= 1.035578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263153 7.160762
2 0.921096 25.064305
3 1.035578 28.179514
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.248993100620396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3241 %
Double Excitation Contribution : 5.6759 %
||T1||/||T2|| : 4.0766
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 | | 0.955648 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.163260 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055073 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194241
Printed all double excitations greater than 0.047648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9651 %
Double Excitation Contribution : 7.0349 %
||T1||/||T2|| : 3.6352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.934381 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075675 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056384 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.092047 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054989 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067384 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.069256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192837
Printed all double excitations greater than 0.053047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1699 %
Double Excitation Contribution : 10.8301 %
||T1||/||T2|| : 2.8694
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 | | 0.933874 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.072172 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.071770 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.220173 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188860
Printed all double excitations greater than 0.065818
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= 0.921096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263321 7.165331
2 0.921115 25.064821
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.363455945798904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3550 %
Double Excitation Contribution : 5.6450 %
||T1||/||T2|| : 4.0884
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 | | 0.955828 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.162600 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054935 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194273
Printed all double excitations greater than 0.047519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0391 %
Double Excitation Contribution : 6.9609 %
||T1||/||T2|| : 3.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.934827 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075044 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.055866 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.091700 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054860 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067001 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.068602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.192914
Printed all double excitations greater than 0.052767
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264197 7.189158
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264196 7.189134
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.020375397959953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4966 %
Double Excitation Contribution : 5.5034 %
||T1||/||T2|| : 4.1437
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 | | 0.956658 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159556 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054271 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046919
*******************************************************************************
--------------------------
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= 1.014718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2099645067 5.7134248615
2 0.8955968041 24.3704287325
3 1.0068479195 27.3977255793
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.074606706785033
@@ 2 2 -198.388974409396042
@@ 2 3 -198.277723293930450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5684 %
Double Excitation Contribution (+/-): 0.2262 % / 1.2054 %
||T1||/||T2|| : 8.2976
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 | | 0.973781 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.065185 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025866 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9907 %
Double Excitation Contribution (+/-): 0.4606 % / 1.5487 %
||T1||/||T2|| : 6.9835
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 | | -0.311015 |
| 5 6 | 2 1 | 39 | | 0.917036 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.033203 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.040038 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045280 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6687 %
Double Excitation Contribution (+/-): 1.3995 % / 17.9318 %
||T1||/||T2|| : 2.0428
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 | | 0.825125 |
| 1 2 | 2 1 | 16 | | -0.209311 |
| 5 6 | 2 1 | 39 | | 0.251085 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.379138 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.100922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.179632
Printed all double excitations greater than 0.087935
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= 1.006848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209966 5.713470
2 0.895579 24.369940
3 1.006926 27.399838
Converged root to diff. -0.000078 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.277645667984729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5686 %
Double Excitation Contribution (+/-): 0.2263 % / 1.2052 %
||T1||/||T2|| : 8.2982
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 | | 0.973784 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.065169 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025866 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9909 %
Double Excitation Contribution (+/-): 0.4605 % / 1.5486 %
||T1||/||T2|| : 6.9838
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 | | -0.310992 |
| 5 6 | 2 1 | 39 | | 0.917049 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.033202 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.040029 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045272 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2691 %
Double Excitation Contribution (+/-): 1.3831 % / 17.3478 %
||T1||/||T2|| : 2.0830
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 | | 0.828860 |
| 1 2 | 2 1 | 16 | | -0.208809 |
| 5 6 | 2 1 | 39 | | 0.251648 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.371951 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.101425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.180299
Printed all double excitations greater than 0.086558
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= 0.895579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210109 5.717367
2 0.895618 24.370997
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.388953542205257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5756 %
Double Excitation Contribution (+/-): 0.2255 % / 1.1989 %
||T1||/||T2|| : 8.3189
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 | | 0.973846 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.064922 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025812 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0110 %
Double Excitation Contribution (+/-): 0.4559 % / 1.5331 %
||T1||/||T2|| : 7.0197
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 | | -0.310808 |
| 5 6 | 2 1 | 39 | | 0.917299 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.032881 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.039825 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045056 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028207
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210890 5.738596
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210890 5.738596
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.073681684246367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6105 %
Double Excitation Contribution (+/-): 0.2225 % / 1.1670 %
||T1||/||T2|| : 8.4243
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 | | 0.974152 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.063566 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025512 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023575
*******************************************************************************
--------------------------
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= 1.040765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2631467937 7.1605885060
2 0.9210944259 25.0642543165
3 1.0355777107 28.1795029657
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.021424419793590
@@ 3 2 -198.363476787567549
@@ 3 3 -198.248993502735573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3241 %
Double Excitation Contribution : 5.6759 %
||T1||/||T2|| : 4.0766
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 | | 0.955647 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055073 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050518 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.163261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194241
Printed all double excitations greater than 0.047648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9624 %
Double Excitation Contribution : 7.0376 %
||T1||/||T2|| : 3.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.934365 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056398 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075690 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.092068 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054995 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.069281 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192834
Printed all double excitations greater than 0.053057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1651 %
Double Excitation Contribution : 10.8349 %
||T1||/||T2|| : 2.8687
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 | | 0.933851 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.072184 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.071789 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.220229 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188855
Printed all double excitations greater than 0.065833
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= 1.035578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263153 7.160762
2 0.921096 25.064305
3 1.035578 28.179514
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.248993100620396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3241 %
Double Excitation Contribution : 5.6759 %
||T1||/||T2|| : 4.0766
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 | | 0.955648 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055073 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050517 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.163260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194241
Printed all double excitations greater than 0.047648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9651 %
Double Excitation Contribution : 7.0349 %
||T1||/||T2|| : 3.6352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.934381 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056384 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075675 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.092047 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054989 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.069256 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.192837
Printed all double excitations greater than 0.053047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1699 %
Double Excitation Contribution : 10.8301 %
||T1||/||T2|| : 2.8694
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 | | 0.933874 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.072172 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.071770 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.220173 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188860
Printed all double excitations greater than 0.065818
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= 0.921096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263321 7.165331
2 0.921115 25.064821
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.363455945798904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3550 %
Double Excitation Contribution : 5.6450 %
||T1||/||T2|| : 4.0884
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 | | 0.955828 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054935 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050487 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.162600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194273
Printed all double excitations greater than 0.047519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0391 %
Double Excitation Contribution : 6.9609 %
||T1||/||T2|| : 3.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.934827 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.055866 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075044 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.091700 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054860 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.068602 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.192914
Printed all double excitations greater than 0.052767
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264197 7.189158
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264196 7.189134
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.020375397959924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4966 %
Double Excitation Contribution : 5.5034 %
||T1||/||T2|| : 4.1437
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 | | 0.956658 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054271 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050335 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046919
*******************************************************************************
--------------------------
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= 1.014718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2099645067 5.7134248615
2 0.8955968041 24.3704287325
3 1.0068479195 27.3977255793
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.074606706785033
@@ 3 2 -198.388974409396013
@@ 3 3 -198.277723293930450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5684 %
Double Excitation Contribution (+/-): 0.2262 % / 1.2054 %
||T1||/||T2|| : 8.2976
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 | | 0.973781 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025866 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.065185 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9907 %
Double Excitation Contribution (+/-): 0.4606 % / 1.5487 %
||T1||/||T2|| : 6.9835
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 | | -0.311015 |
| 5 7 | 2 1 | 42 | | 0.917036 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.033203 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.040038 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045280 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6687 %
Double Excitation Contribution (+/-): 1.3995 % / 17.9318 %
||T1||/||T2|| : 2.0428
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 | | 0.825125 |
| 1 3 | 2 1 | 19 | | -0.209311 |
| 5 7 | 2 1 | 42 | | 0.251085 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.379138 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.100922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.179632
Printed all double excitations greater than 0.087935
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= 1.006848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209966 5.713470
2 0.895579 24.369940
3 1.006926 27.399838
Converged root to diff. -0.000078 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.277645667984729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5686 %
Double Excitation Contribution (+/-): 0.2263 % / 1.2052 %
||T1||/||T2|| : 8.2982
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 | | 0.973784 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025866 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.065169 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9909 %
Double Excitation Contribution (+/-): 0.4605 % / 1.5486 %
||T1||/||T2|| : 6.9838
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 | | -0.310992 |
| 5 7 | 2 1 | 42 | | 0.917049 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.033202 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.040029 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045272 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2691 %
Double Excitation Contribution (+/-): 1.3831 % / 17.3478 %
||T1||/||T2|| : 2.0830
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 | | 0.828860 |
| 1 3 | 2 1 | 19 | | -0.208809 |
| 5 7 | 2 1 | 42 | | 0.251648 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.371951 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.101425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.180299
Printed all double excitations greater than 0.086558
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= 0.895579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210109 5.717367
2 0.895618 24.370997
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.388953542205257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5756 %
Double Excitation Contribution (+/-): 0.2255 % / 1.1989 %
||T1||/||T2|| : 8.3189
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 | | 0.973846 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025812 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.064922 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0110 %
Double Excitation Contribution (+/-): 0.4559 % / 1.5331 %
||T1||/||T2|| : 7.0197
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 | | -0.310808 |
| 5 7 | 2 1 | 42 | | 0.917299 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.032881 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.039825 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045056 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028207
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210890 5.738596
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210890 5.738596
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.073681684246367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6105 %
Double Excitation Contribution (+/-): 0.2225 % / 1.1670 %
||T1||/||T2|| : 8.4243
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 | | 0.974152 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025512 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.063566 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023575
*******************************************************************************
--------------------------
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= 1.103072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5394077829 14.6780324270
2 1.0631153961 28.9288415040
3 1.0993051361 29.9136144221
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.745163430534177
@@ 4 2 -198.221455817314904
@@ 4 3 -198.185266077368141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1110 %
Double Excitation Contribution : 99.8890 %
||T1||/||T2|| : 0.0333
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 | | 0.006965 |
| 3 2 | 1 1 | 7 | | 0.006965 |
| 6 7 | 1 1 | 31 | | -0.021069 |
| 7 6 | 1 1 | 24 | | -0.021069 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922343 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.310379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.006664
Printed all double excitations greater than 0.199889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9657 %
Double Excitation Contribution : 91.0343 %
||T1||/||T2|| : 0.3138
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 | | 0.160988 |
| 3 2 | 1 1 | 7 | | 0.160988 |
| 6 7 | 1 1 | 31 | | 0.136739 |
| 7 6 | 1 1 | 24 | | 0.136739 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.288481 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.877070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.059886
Printed all double excitations greater than 0.190824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3522 %
Double Excitation Contribution : 3.6478 %
||T1||/||T2|| : 5.1394
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 | | 0.337738 |
| 3 2 | 1 1 | 7 | | -0.337738 |
| 6 7 | 1 1 | 31 | | 0.605508 |
| 7 6 | 1 1 | 24 | | -0.605508 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.054938 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038199
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= 1.099305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539539 14.681604
2 1.063314 28.934257
3 1.099302 29.913532
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.185269123375974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1110 %
Double Excitation Contribution : 99.8890 %
||T1||/||T2|| : 0.0333
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 | | 0.006961 |
| 3 2 | 1 1 | 7 | | 0.006961 |
| 6 7 | 1 1 | 31 | | -0.021073 |
| 7 6 | 1 1 | 24 | | -0.021073 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922300 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.310500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.006665
Printed all double excitations greater than 0.199889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0423 %
Double Excitation Contribution : 90.9577 %
||T1||/||T2|| : 0.3153
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 | | 0.161586 |
| 3 2 | 1 1 | 7 | | 0.161586 |
| 6 7 | 1 1 | 31 | | 0.137430 |
| 7 6 | 1 1 | 24 | | 0.137430 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.288397 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.876643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.060141
Printed all double excitations greater than 0.190744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3522 %
Double Excitation Contribution : 3.6478 %
||T1||/||T2|| : 5.1394
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 | | 0.337738 |
| 3 2 | 1 1 | 7 | | -0.337738 |
| 6 7 | 1 1 | 31 | | 0.605508 |
| 7 6 | 1 1 | 24 | | -0.605508 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.054938 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038199
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= 1.063314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540780 14.715371
2 1.065189 28.985258
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= 1.065189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540716 14.713627
2 1.065092 28.982633
Converged root to diff. 0.000096 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.219479006706052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1118 %
Double Excitation Contribution : 99.8882 %
||T1||/||T2|| : 0.0335
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 | | 0.007000 |
| 3 2 | 1 1 | 7 | | 0.007000 |
| 6 7 | 1 1 | 31 | | -0.021147 |
| 7 6 | 1 1 | 24 | | -0.021147 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.921886 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.311554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.006687
Printed all double excitations greater than 0.199888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8340 %
Double Excitation Contribution : 90.1660 %
||T1||/||T2|| : 0.3303
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 | | 0.166728 |
| 3 2 | 1 1 | 7 | | 0.166728 |
| 6 7 | 1 1 | 31 | | 0.145424 |
| 7 6 | 1 1 | 24 | | 0.145424 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.287443 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.872311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.062718
Printed all double excitations greater than 0.189912
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556504 15.143257
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556083 15.131787
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556094 15.132095
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.728476924720837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1206 %
Double Excitation Contribution : 99.8794 %
||T1||/||T2|| : 0.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.007378 |
| 3 2 | 1 1 | 7 | | 0.007378 |
| 6 7 | 1 1 | 31 | | -0.022027 |
| 7 6 | 1 1 | 24 | | -0.022027 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916885 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.324248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.006945
Printed all double excitations greater than 0.199879
*******************************************************************************
--------------------------
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= 1.097921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5112723488 13.9124283197
2 0.9970467968 27.1310234628
3 1.0649014992 28.9774438394
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.773298864636132
@@ 4 2 -198.287524416667310
@@ 4 3 -198.219669714298618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4015 %
Double Excitation Contribution (+/-): 0.1354 % / 99.4631 %
||T1||/||T2|| : 0.0635
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 | | -0.040508 |
| 7 6 | 1 1 | 24 | | 0.040508 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.941786 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.237566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.012673
Printed all double excitations greater than 0.199598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8277 %
Double Excitation Contribution (+/-): 0.1525 % / 93.0197 %
||T1||/||T2|| : 0.2707
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 | | 0.164000 |
| 3 2 | 1 1 | 7 | | -0.164000 |
| 6 7 | 1 1 | 31 | | 0.082364 |
| 7 6 | 1 1 | 24 | | -0.082364 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.228279 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.907968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.052260
Printed all double excitations greater than 0.193052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9267 %
Double Excitation Contribution (+/-): 0.2222 % / 0.8511 %
||T1||/||T2|| : 9.6008
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 | | 0.404226 |
| 3 2 | 1 1 | 7 | | 0.404226 |
| 6 7 | 1 1 | 31 | | 0.574156 |
| 7 6 | 1 1 | 24 | | 0.574156 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023672 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020720
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= 1.064901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512558 13.947421
2 0.998872 27.180686
3 1.064892 28.977182
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.219679344427021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4041 %
Double Excitation Contribution (+/-): 0.1354 % / 99.4604 %
||T1||/||T2|| : 0.0637
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 | | -0.040657 |
| 7 6 | 1 1 | 24 | | 0.040657 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.941370 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.238920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.012714
Printed all double excitations greater than 0.199595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0856 %
Double Excitation Contribution (+/-): 0.1526 % / 92.7618 %
||T1||/||T2|| : 0.2762
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 | | 0.166579 |
| 3 2 | 1 1 | 7 | | -0.166579 |
| 6 7 | 1 1 | 31 | | 0.084949 |
| 7 6 | 1 1 | 24 | | -0.084949 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.228974 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.906289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.053238
Printed all double excitations greater than 0.192784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9281 %
Double Excitation Contribution (+/-): 0.2218 % / 0.8501 %
||T1||/||T2|| : 9.6068
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 | | 0.404210 |
| 3 2 | 1 1 | 7 | | 0.404210 |
| 6 7 | 1 1 | 31 | | 0.574173 |
| 7 6 | 1 1 | 24 | | 0.574173 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023653 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020707
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.998872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515057 14.015418
2 1.002412 27.277007
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= 1.002412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514925 14.011830
2 1.002226 27.271947
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= 1.002226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514932 14.012017
2 1.002235 27.272193
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.282336527722919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4091 %
Double Excitation Contribution (+/-): 0.1354 % / 99.4556 %
||T1||/||T2|| : 0.0641
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 | | -0.040932 |
| 7 6 | 1 1 | 24 | | 0.040932 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.940606 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.241381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.012792
Printed all double excitations greater than 0.199591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5964 %
Double Excitation Contribution (+/-): 0.1526 % / 92.2510 %
||T1||/||T2|| : 0.2867
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 | | 0.171456 |
| 3 2 | 1 1 | 7 | | -0.171456 |
| 6 7 | 1 1 | 31 | | 0.090072 |
| 7 6 | 1 1 | 24 | | -0.090072 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.230196 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.903012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.055123
Printed all double excitations greater than 0.192254
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530927 14.447268
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530460 14.434555
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530474 14.434926
Converged root to diff. -0.000014 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.754097435801725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4420 %
Double Excitation Contribution (+/-): 0.1350 % / 99.4229 %
||T1||/||T2|| : 0.0666
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 | | -0.042722 |
| 7 6 | 1 1 | 24 | | 0.042722 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.935815 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.256397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.013297
Printed all double excitations greater than 0.199557
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.048576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6555038115 17.8371660651
2 0.9507084799 25.8700937196
3 0.9767215605 26.5779456486
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.629067401982326
@@ 5 2 -198.333862733507914
@@ 5 3 -198.307849652970219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0370 %
Double Excitation Contribution : 4.9630 %
||T1||/||T2|| : 4.3760
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 | | 0.919613 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.125010 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050824 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.049144 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.049144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9059 %
Double Excitation Contribution : 55.0941 %
||T1||/||T2|| : 0.9028
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 | | 0.469070 |
| 3 7 | 1 1 | 63 | | -0.469070 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.494396 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.494396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.134024
Printed all double excitations greater than 0.148451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6594 %
Double Excitation Contribution : 43.3406 %
||T1||/||T2|| : 1.1434
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 | | 0.530160 |
| 3 7 | 1 1 | 63 | | -0.530160 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.437959 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.437959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.150545
Printed all double excitations greater than 0.131667
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= 0.976722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655823 17.845856
2 0.953034 25.933375
3 0.978983 26.639475
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= 0.978983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655814 17.845606
2 0.952969 25.931595
3 0.978908 26.637436
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.305663410084406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0506 %
Double Excitation Contribution : 4.9494 %
||T1||/||T2|| : 4.3823
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 | | 0.919462 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124876 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050762 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.048841 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.048841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.194988
Printed all double excitations greater than 0.044494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3581 %
Double Excitation Contribution : 46.6419 %
||T1||/||T2|| : 1.0696
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 | | 0.511665 |
| 3 7 | 1 1 | 63 | | -0.511665 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.450014 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.450014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.146093
Printed all double excitations greater than 0.136590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7439 %
Double Excitation Contribution : 51.2561 %
||T1||/||T2|| : 0.9752
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 | | 0.491914 |
| 3 7 | 1 1 | 63 | | -0.491914 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.480570 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.480570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.139634
Printed all double excitations greater than 0.143187
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= 0.952969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655926 17.848646
2 0.953692 25.951278
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= 0.953692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655923 17.848566
2 0.953675 25.950812
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.330896379441583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0547 %
Double Excitation Contribution : 4.9453 %
||T1||/||T2|| : 4.3842
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 | | 0.919419 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124836 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050744 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.048760 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.048760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3414 %
Double Excitation Contribution : 43.6586 %
||T1||/||T2|| : 1.1360
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 | | 0.525893 |
| 3 7 | 1 1 | 63 | | -0.525893 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.433321 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.433321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.150122
Printed all double excitations greater than 0.132149
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657096 17.880482
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657092 17.880374
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.627479546665057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1037 %
Double Excitation Contribution : 4.8963 %
||T1||/||T2|| : 4.4072
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 | | 0.195603 |
| 3 7 | 1 1 | 63 | | 0.195603 |
| 5 1 | 1 2 | 15 | | 0.918851 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124367 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050522 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.047636 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.047636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044255
*******************************************************************************
--------------------------
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= 0.791106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138975489 11.2627252271
2 0.6489791824 17.6596218777
3 0.6524376115 17.7537305186
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.870673664541812
@@ 5 2 -198.635592031014653
@@ 5 3 -198.632133601993189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3284 %
Double Excitation Contribution (+/-): 0.1351 % / 0.5366 %
||T1||/||T2|| : 12.1611
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 | | 0.972643 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004170 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009962 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012292 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008028 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005040 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004435 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008643 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003910 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004113 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014051 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005580 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005252 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005252 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015808 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007818 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005949 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007349 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007349 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011712 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006434 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003767 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003767 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010730 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008272 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007093 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004281 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008643 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009575 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005475 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004502 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004962 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006563 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008173 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003493 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004094 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004502 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004962 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004209 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006563 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008173 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003493 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004094 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006304 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003464 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006304 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006551 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003857 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003571 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004429 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003601 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003857 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003571 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004429 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003601 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003435 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007352 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003910 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005436 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003791 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004650 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004673 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003665 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003496 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009143 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011743 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003910 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005436 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003791 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004650 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004673 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003665 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003496 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009143 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011743 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003326 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003326 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009053 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003334 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004598 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004142 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010516 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005762 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003469 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008771 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004997 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006305 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006953 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004638 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003430 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003430 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003326 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003326 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009053 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003334 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004598 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004142 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010516 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005762 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003469 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008771 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004997 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006305 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006953 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004638 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003430 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9643 %
Double Excitation Contribution (+/-): 0.1341 % / 98.9017 %
||T1||/||T2|| : 0.0987
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 | | 0.063209 |
| 3 7 | 1 1 | 63 | | -0.063209 |
| 6 2 | 1 1 | 29 | | -0.023825 |
| 7 3 | 1 1 | 36 | | 0.023825 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685201 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.019640
Printed all double excitations greater than 0.199033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4537 %
Double Excitation Contribution (+/-): 0.1275 % / 98.4188 %
||T1||/||T2|| : 0.1215
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 | | -0.069648 |
| 3 7 | 1 1 | 63 | | -0.069648 |
| 5 1 | 1 1 | 1 | | -0.026912 |
| 5 1 | 1 2 | 15 | | -0.050534 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.683404 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.683404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.024114
Printed all double excitations greater than 0.198541
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= 0.652438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414092 11.268003
2 0.651967 17.740918
3 0.655404 17.834447
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= 0.655404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414089 11.267924
2 0.651905 17.739243
3 0.655343 17.832789
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.629228238391136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3302 %
Double Excitation Contribution (+/-): 0.1348 % / 0.5349 %
||T1||/||T2|| : 12.1781
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 | | 0.972654 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004168 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009945 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012270 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008025 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005037 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004431 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008634 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003906 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004103 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014041 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005573 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005247 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005247 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015760 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007804 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005948 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007332 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007332 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011699 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006424 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003761 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003761 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010718 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008269 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007091 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004280 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008634 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009562 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005469 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004491 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004957 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006545 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008152 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003486 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004087 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004491 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004957 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004204 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006545 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008152 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003486 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004087 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006301 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003459 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006301 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006542 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003858 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003564 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004426 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003604 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003858 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003564 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004426 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003604 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003433 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003275 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007347 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003900 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005428 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003793 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004654 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004671 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003663 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003495 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009127 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011728 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003900 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005428 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003793 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004654 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004671 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003663 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003495 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009127 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011728 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009030 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003329 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004592 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004139 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010487 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005747 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003468 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008662 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004963 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006290 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006946 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004634 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003422 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003422 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009030 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003329 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004592 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004139 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010487 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005747 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003468 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008662 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004963 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006290 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006946 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004634 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003422 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9886 %
Double Excitation Contribution (+/-): 0.1339 % / 98.8775 %
||T1||/||T2|| : 0.0999
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 | | 0.064116 |
| 3 7 | 1 1 | 63 | | -0.064116 |
| 6 2 | 1 1 | 29 | | -0.023940 |
| 7 3 | 1 1 | 36 | | 0.023940 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685085 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.019886
Printed all double excitations greater than 0.199009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4816 %
Double Excitation Contribution (+/-): 0.1273 % / 98.3911 %
||T1||/||T2|| : 0.1226
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 | | -0.070726 |
| 3 7 | 1 1 | 63 | | -0.070726 |
| 5 1 | 1 1 | 1 | | -0.027265 |
| 5 1 | 1 2 | 15 | | -0.050064 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.683274 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.683274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.024344
Printed all double excitations greater than 0.198513
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= 0.651905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414092 11.268017
2 0.651978 17.741218
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.632593424881605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3302 %
Double Excitation Contribution (+/-): 0.1348 % / 0.5349 %
||T1||/||T2|| : 12.1781
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 | | 0.972654 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004168 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009945 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012270 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008025 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005037 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004431 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008634 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003906 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004103 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014041 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005573 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005247 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005247 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015760 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007804 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005948 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007332 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007332 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011699 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006424 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003761 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003761 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010718 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008269 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007091 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004280 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008634 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009562 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005469 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004491 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004957 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006545 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008152 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003486 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004087 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004491 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004957 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004204 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006545 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008152 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003486 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004087 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006301 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003459 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006301 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006542 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003858 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003564 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004426 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003604 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003858 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003564 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004426 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003604 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003433 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003275 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007347 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003900 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005428 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003793 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004654 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004671 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003663 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003495 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009127 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011728 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003900 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005428 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003793 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004654 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004671 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003663 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003495 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009127 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011728 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009030 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003329 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004592 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004139 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010487 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005747 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003468 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008662 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004963 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006290 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006946 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004634 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003422 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003422 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009030 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003329 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004592 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004139 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010487 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005747 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003468 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008662 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004963 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006290 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006946 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004634 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003422 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9886 %
Double Excitation Contribution (+/-): 0.1339 % / 98.8775 %
||T1||/||T2|| : 0.0999
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 | | 0.064116 |
| 3 7 | 1 1 | 63 | | -0.064116 |
| 6 2 | 1 1 | 29 | | -0.023940 |
| 7 3 | 1 1 | 36 | | 0.023940 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685085 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.019886
Printed all double excitations greater than 0.199009
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414404 11.276514
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414404 11.276506
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.870167224758774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3332 %
Double Excitation Contribution (+/-): 0.1344 % / 0.5324 %
||T1||/||T2|| : 12.2052
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 | | 0.972670 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004166 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009916 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012235 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008020 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005032 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004425 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008621 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003898 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004089 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014023 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005562 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005239 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005239 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015672 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007784 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005944 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007305 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007305 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011672 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006409 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003752 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003752 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010697 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008264 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007085 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004278 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008621 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009539 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005461 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004473 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004948 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006518 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008121 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003476 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004077 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004473 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004948 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004198 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006518 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008121 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003476 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004077 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006298 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003450 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005699 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006298 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006527 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003859 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004945 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003555 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004421 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003608 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003859 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004945 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003555 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004421 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003608 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003431 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003276 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007344 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003886 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005418 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003794 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004658 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004668 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003660 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003494 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009101 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011706 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003886 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005418 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003794 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004658 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004668 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003660 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003494 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009101 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011706 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003324 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003324 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008981 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003316 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004583 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004135 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010432 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005724 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003467 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008551 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004914 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006267 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006934 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004628 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003407 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003407 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003324 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003324 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008981 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003316 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004583 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004135 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010432 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005724 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003467 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008551 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004914 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006267 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006934 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004628 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003407 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.027525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4380735547 11.9205878101
2 0.8365258305 22.7630257764
3 0.8943880148 24.3375359028
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.846497658721631
@@ 6 2 -198.448045382917940
@@ 6 3 -198.390183198683360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4425 %
Double Excitation Contribution : 13.5575 %
||T1||/||T2|| : 2.5251
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 | | 0.914951 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079013 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.302203 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.185949
Printed all double excitations greater than 0.073641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2625 %
Double Excitation Contribution : 5.7375 %
||T1||/||T2|| : 4.0533
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 | | 0.961249 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113721 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052692 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048910 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061056 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055594 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2182 %
Double Excitation Contribution : 90.7818 %
||T1||/||T2|| : 0.3187
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 | | 0.112292 |
| 5 2 | 1 1 | 15 | | 0.268273 |
| 5 2 | 2 1 | 16 | | -0.061866 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.900354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.060723
Printed all double excitations greater than 0.190559
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= 0.894388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438435 11.930416
2 0.836401 22.759617
3 0.898112 24.438875
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= 0.898112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438426 11.930175
2 0.836408 22.759818
3 0.898011 24.436113
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= 0.898011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438426 11.930182
2 0.836408 22.759812
3 0.898013 24.436188
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.386557783432920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6039 %
Double Excitation Contribution : 13.3961 %
||T1||/||T2|| : 2.5426
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 | | 0.915836 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.078700 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.299865 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073295 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.186122
Printed all double excitations greater than 0.073201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3195 %
Double Excitation Contribution : 5.6805 %
||T1||/||T2|| : 4.0748
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 | | 0.961546 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113001 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052370 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048775 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060717 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055230 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2363 %
Double Excitation Contribution : 90.7637 %
||T1||/||T2|| : 0.3190
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 | | 0.115381 |
| 5 2 | 1 1 | 15 | | 0.267066 |
| 5 2 | 2 1 | 16 | | -0.062765 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.900010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.060783
Printed all double excitations greater than 0.190540
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= 0.836408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438587 11.934555
2 0.836353 22.758311
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.448218642066394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6763 %
Double Excitation Contribution : 13.3237 %
||T1||/||T2|| : 2.5506
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 | | 0.916234 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.078576 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.298810 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073258 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.186200
Printed all double excitations greater than 0.073003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3425 %
Double Excitation Contribution : 5.6575 %
||T1||/||T2|| : 4.0836
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 | | 0.961668 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.112708 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052229 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048721 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060578 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055081 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194260
Printed all double excitations greater than 0.047571
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439559 11.961004
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439557 11.960948
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.845014432975063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0878 %
Double Excitation Contribution : 12.9122 %
||T1||/||T2|| : 2.5970
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 | | 0.918488 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.077760 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.292769 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073023 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.186642
Printed all double excitations greater than 0.071867
*******************************************************************************
--------------------------
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= 0.971539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4072668562 11.0822948988
2 0.8124086185 22.1067630541
3 0.8242767828 22.4297122322
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.877304357304496
@@ 6 2 -198.472162594935270
@@ 6 3 -198.460294430655040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4481 %
Double Excitation Contribution (+/-): 0.1973 % / 2.3546 %
||T1||/||T2|| : 6.1795
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 | | 0.968734 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037209 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.118587 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1736 %
Double Excitation Contribution (+/-): 0.7084 % / 10.1179 %
||T1||/||T2|| : 2.8700
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 | | 0.917525 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.289506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.188864
Printed all double excitations greater than 0.065807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4001 %
Double Excitation Contribution (+/-): 1.7125 % / 44.8873 %
||T1||/||T2|| : 1.0705
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 | | 0.661130 |
| 5 2 | 1 1 | 15 | | 0.249965 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.627807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.146151
Printed all double excitations greater than 0.136528
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= 0.824277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407531 11.089472
2 0.813164 22.127311
3 0.827719 22.523389
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= 0.827719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407530 11.089458
2 0.813160 22.127203
3 0.827641 22.521268
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.456929800764016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4830 %
Double Excitation Contribution (+/-): 0.1968 % / 2.3202 %
||T1||/||T2|| : 6.2233
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 | | 0.968950 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037031 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.117364 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3278 %
Double Excitation Contribution (+/-): 0.6084 % / 6.0638 %
||T1||/||T2|| : 3.7400
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 | | 0.944314 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052039 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.214599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193213
Printed all double excitations greater than 0.051661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9832 %
Double Excitation Contribution (+/-): 2.0428 % / 57.9740 %
||T1||/||T2|| : 0.8162
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 | | 0.527855 |
| 1 6 | 2 1 | 40 | | 0.130129 |
| 5 2 | 1 1 | 15 | | 0.285706 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.716860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.126465
Printed all double excitations greater than 0.154941
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= 0.813160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407535 11.089596
2 0.813201 22.128320
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.471370404348477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4854 %
Double Excitation Contribution (+/-): 0.1969 % / 2.3177 %
||T1||/||T2|| : 6.2263
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 | | 0.968963 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037026 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.117255 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5964 %
Double Excitation Contribution (+/-): 0.6021 % / 5.8015 %
||T1||/||T2|| : 3.8231
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 | | 0.946033 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052179 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.208811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193490
Printed all double excitations greater than 0.050611
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408222 11.108289
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408222 11.108298
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.876348777418826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5676 %
Double Excitation Contribution (+/-): 0.1958 % / 2.2366 %
||T1||/||T2|| : 6.3334
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 | | 0.969470 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.036590 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.114344 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031192
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.027525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4380735547 11.9205878101
2 0.8365258305 22.7630257764
3 0.8943880148 24.3375359028
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.846497658721631
@@ 7 2 -198.448045382917911
@@ 7 3 -198.390183198683360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4425 %
Double Excitation Contribution : 13.5575 %
||T1||/||T2|| : 2.5251
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 | | 0.914951 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079013 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.302203 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.185949
Printed all double excitations greater than 0.073641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2625 %
Double Excitation Contribution : 5.7375 %
||T1||/||T2|| : 4.0533
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 | | 0.961249 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113721 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052692 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048910 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061056 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055594 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2182 %
Double Excitation Contribution : 90.7818 %
||T1||/||T2|| : 0.3187
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 | | 0.112292 |
| 5 3 | 1 1 | 18 | | 0.268273 |
| 5 3 | 2 1 | 19 | | -0.061866 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.900354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.060723
Printed all double excitations greater than 0.190559
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= 0.894388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438435 11.930416
2 0.836401 22.759617
3 0.898112 24.438875
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= 0.898112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438426 11.930175
2 0.836408 22.759818
3 0.898011 24.436113
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= 0.898011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438426 11.930182
2 0.836408 22.759812
3 0.898013 24.436188
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.386557783432920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6039 %
Double Excitation Contribution : 13.3961 %
||T1||/||T2|| : 2.5426
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 | | 0.915836 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.078700 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073295 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.299865 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.186122
Printed all double excitations greater than 0.073201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3195 %
Double Excitation Contribution : 5.6805 %
||T1||/||T2|| : 4.0748
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 | | 0.961546 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113001 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052370 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048775 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060717 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055230 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2363 %
Double Excitation Contribution : 90.7637 %
||T1||/||T2|| : 0.3190
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 | | 0.115381 |
| 5 3 | 1 1 | 18 | | 0.267066 |
| 5 3 | 2 1 | 19 | | -0.062765 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.900010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.060783
Printed all double excitations greater than 0.190540
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= 0.836408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438587 11.934555
2 0.836353 22.758311
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.448218642066394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6763 %
Double Excitation Contribution : 13.3237 %
||T1||/||T2|| : 2.5506
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 | | 0.916234 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.078576 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073258 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.298810 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.186200
Printed all double excitations greater than 0.073003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3425 %
Double Excitation Contribution : 5.6575 %
||T1||/||T2|| : 4.0836
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 | | 0.961668 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.112708 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052229 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048721 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060578 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055081 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194260
Printed all double excitations greater than 0.047571
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439559 11.961004
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439557 11.960948
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.845014432975091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0878 %
Double Excitation Contribution : 12.9122 %
||T1||/||T2|| : 2.5970
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 | | 0.918488 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.077760 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073023 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.292769 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.186642
Printed all double excitations greater than 0.071867
*******************************************************************************
--------------------------
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= 0.971539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4072668562 11.0822948988
2 0.8124086185 22.1067630541
3 0.8242767828 22.4297122322
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.877304357304524
@@ 7 2 -198.472162594935270
@@ 7 3 -198.460294430655040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4481 %
Double Excitation Contribution (+/-): 0.1973 % / 2.3546 %
||T1||/||T2|| : 6.1795
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 | | 0.968734 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037209 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.118587 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1736 %
Double Excitation Contribution (+/-): 0.7084 % / 10.1179 %
||T1||/||T2|| : 2.8700
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 | | 0.917525 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.289506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.188864
Printed all double excitations greater than 0.065807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.4001 %
Double Excitation Contribution (+/-): 1.7125 % / 44.8873 %
||T1||/||T2|| : 1.0705
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 | | 0.661130 |
| 5 3 | 1 1 | 18 | | 0.249965 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.627807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.146151
Printed all double excitations greater than 0.136528
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= 0.824277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407531 11.089472
2 0.813164 22.127311
3 0.827719 22.523389
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= 0.827719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407530 11.089458
2 0.813160 22.127203
3 0.827641 22.521268
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.456929800763987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4830 %
Double Excitation Contribution (+/-): 0.1968 % / 2.3202 %
||T1||/||T2|| : 6.2233
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 | | 0.968950 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037031 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.117364 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3278 %
Double Excitation Contribution (+/-): 0.6084 % / 6.0638 %
||T1||/||T2|| : 3.7400
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 | | 0.944314 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052039 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.214599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193213
Printed all double excitations greater than 0.051661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9832 %
Double Excitation Contribution (+/-): 2.0428 % / 57.9740 %
||T1||/||T2|| : 0.8162
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 | | 0.527855 |
| 1 7 | 2 1 | 43 | | 0.130129 |
| 5 3 | 1 1 | 18 | | 0.285706 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.716860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.126465
Printed all double excitations greater than 0.154941
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= 0.813160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407535 11.089596
2 0.813201 22.128320
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.471370404348477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4854 %
Double Excitation Contribution (+/-): 0.1969 % / 2.3177 %
||T1||/||T2|| : 6.2263
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 | | 0.968963 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037026 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.117255 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5964 %
Double Excitation Contribution (+/-): 0.6021 % / 5.8015 %
||T1||/||T2|| : 3.8231
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 | | 0.946033 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052179 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.208811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193490
Printed all double excitations greater than 0.050611
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408222 11.108289
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408222 11.108298
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.876348777418826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5676 %
Double Excitation Contribution (+/-): 0.1958 % / 2.2366 %
||T1||/||T2|| : 6.3334
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 | | 0.969470 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.036590 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.114344 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031192
*******************************************************************************
--------------------------
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= 0.965471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6408675781 17.4388938948
2 0.9533517111 25.9420196975
3 0.9649545298 26.2577484554
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.643703635377420
@@ 8 2 -198.331219502372903
@@ 8 3 -198.319616683663781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2157 %
Double Excitation Contribution : 99.7843 %
||T1||/||T2|| : 0.0465
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 | | -0.029407 |
| 3 6 | 1 1 | 24 | | 0.029407 |
| 6 3 | 1 1 | 14 | | 0.012352 |
| 7 2 | 1 1 | 7 | | -0.012352 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688271 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.009288
Printed all double excitations greater than 0.199784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9256 %
Double Excitation Contribution : 45.0744 %
||T1||/||T2|| : 1.1039
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 | | 0.519190 |
| 3 6 | 1 1 | 24 | | 0.519190 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.441320 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.441320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.148224
Printed all double excitations greater than 0.134275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0979 %
Double Excitation Contribution : 4.9021 %
||T1||/||T2|| : 4.4045
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 | | 0.684415 |
| 3 6 | 1 1 | 24 | | -0.684415 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.080627 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044281
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640880 17.439228
2 0.953365 25.942368
3 0.964954 26.257727
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.319617484039526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2157 %
Double Excitation Contribution : 99.7843 %
||T1||/||T2|| : 0.0465
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 | | -0.029409 |
| 3 6 | 1 1 | 24 | | 0.029409 |
| 6 3 | 1 1 | 14 | | 0.012352 |
| 7 2 | 1 1 | 7 | | -0.012352 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688271 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.009289
Printed all double excitations greater than 0.199784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9256 %
Double Excitation Contribution : 45.0744 %
||T1||/||T2|| : 1.1039
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 | | 0.519190 |
| 3 6 | 1 1 | 24 | | 0.519190 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.441320 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.441320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.148224
Printed all double excitations greater than 0.134275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0979 %
Double Excitation Contribution : 4.9021 %
||T1||/||T2|| : 4.4045
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 | | 0.684415 |
| 3 6 | 1 1 | 24 | | -0.684415 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.080627 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044281
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= 0.953365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641155 17.446709
2 0.953682 25.951002
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= 0.953682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641147 17.446505
2 0.953674 25.950798
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.330896915007884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2160 %
Double Excitation Contribution : 99.7840 %
||T1||/||T2|| : 0.0465
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 | | -0.029427 |
| 3 6 | 1 1 | 24 | | 0.029427 |
| 6 3 | 1 1 | 14 | | 0.012361 |
| 7 2 | 1 1 | 7 | | -0.012361 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688268 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.009294
Printed all double excitations greater than 0.199784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.2946 %
Double Excitation Contribution : 43.7054 %
||T1||/||T2|| : 1.1349
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 | | 0.525672 |
| 3 6 | 1 1 | 24 | | 0.525672 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.433592 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.433592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.150059
Printed all double excitations greater than 0.132220
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648133 17.636600
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647985 17.632577
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647988 17.632662
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.636582793792030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2286 %
Double Excitation Contribution : 99.7714 %
||T1||/||T2|| : 0.0479
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 | | -0.030408 |
| 3 6 | 1 1 | 24 | | 0.030408 |
| 6 3 | 1 1 | 14 | | 0.012526 |
| 7 2 | 1 1 | 7 | | -0.012526 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688144 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.009562
Printed all double excitations greater than 0.199771
*******************************************************************************
--------------------------
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= 0.963447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6450483531 17.5526585713
2 0.8754919845 23.8233487642
3 0.9406170096 25.5954908415
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.639522860318209
@@ 8 2 -198.409079228912532
@@ 8 3 -198.343954203900211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9323 %
Double Excitation Contribution (+/-): 0.1344 % / 98.9333 %
||T1||/||T2|| : 0.0970
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 | | -0.061998 |
| 3 6 | 1 1 | 24 | | -0.061998 |
| 6 3 | 1 1 | 14 | | 0.023666 |
| 7 2 | 1 1 | 7 | | 0.023666 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685356 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.019311
Printed all double excitations greater than 0.199066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6911 %
Double Excitation Contribution (+/-): 0.1975 % / 91.1114 %
||T1||/||T2|| : 0.3085
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 | | 0.200044 |
| 3 6 | 1 1 | 24 | | -0.200044 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.653871 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.653871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.058961
Printed all double excitations greater than 0.191111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4058 %
Double Excitation Contribution (+/-): 0.4382 % / 1.1560 %
||T1||/||T2|| : 7.8568
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 | | 0.691871 |
| 3 6 | 1 1 | 24 | | 0.691871 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040045 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.040045 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032313 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025252
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645584 17.567222
2 0.876932 23.862525
3 0.940604 25.595131
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.343967435065878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9365 %
Double Excitation Contribution (+/-): 0.1344 % / 98.9292 %
||T1||/||T2|| : 0.0972
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 | | -0.062160 |
| 3 6 | 1 1 | 24 | | -0.062160 |
| 6 3 | 1 1 | 14 | | 0.023679 |
| 7 2 | 1 1 | 7 | | 0.023679 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685338 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.019354
Printed all double excitations greater than 0.199061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9959 %
Double Excitation Contribution (+/-): 0.1984 % / 90.8056 %
||T1||/||T2|| : 0.3144
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 | | 0.203675 |
| 3 6 | 1 1 | 24 | | -0.203675 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.652667 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.652667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.059986
Printed all double excitations greater than 0.190792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4076 %
Double Excitation Contribution (+/-): 0.4375 % / 1.1548 %
||T1||/||T2|| : 7.8612
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 | | 0.691883 |
| 3 6 | 1 1 | 24 | | 0.691883 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040018 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.040018 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032285 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025238
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= 0.876932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647053 17.607218
2 0.880837 23.968787
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= 0.880837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646965 17.604826
2 0.880603 23.962423
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= 0.880603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646971 17.604969
2 0.880616 23.962769
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.403955613583804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9480 %
Double Excitation Contribution (+/-): 0.1342 % / 98.9178 %
||T1||/||T2|| : 0.0978
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 | | -0.062587 |
| 3 6 | 1 1 | 24 | | -0.062587 |
| 6 3 | 1 1 | 14 | | 0.023764 |
| 7 2 | 1 1 | 7 | | 0.023764 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685277 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.019473
Printed all double excitations greater than 0.199050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8452 %
Double Excitation Contribution (+/-): 0.2016 % / 89.9532 %
||T1||/||T2|| : 0.3305
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 | | 0.213481 |
| 3 6 | 1 1 | 24 | | -0.213481 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.649315 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.649315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.062754
Printed all double excitations greater than 0.189900
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.652082 17.744042
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.652082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651976 17.741161
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651978 17.741221
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.632593312188106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9895 %
Double Excitation Contribution (+/-): 0.1339 % / 98.8766 %
||T1||/||T2|| : 0.1000
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 | | -0.064147 |
| 3 6 | 1 1 | 24 | | -0.064147 |
| 6 3 | 1 1 | 14 | | 0.023954 |
| 7 2 | 1 1 | 7 | | 0.023954 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685079 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.019895
Printed all double excitations greater than 0.199008
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7550796251
Total MP2 energy: -199.2646181838
Total CC2 energy: -199.2699516628
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0564587 | 28.74770 | 231865.881 | 94.08 |
| ^1Ag | 2 | 1.1028860 | 30.01105 | 242055.490 | 96.89 |
| ^1Ag | 3 | 1.1226654 | 30.54928 | 246396.573 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9662254 | 26.29233 | 212061.962 | 98.95 |
| ^3Ag | 2 | 1.0187818 | 27.72246 | 223596.764 | 99.21 |
| ^3Ag | 3 | 1.0671507 | 29.03865 | 234212.502 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2680935 | 7.29519 | 58839.717 | 96.63 |
| ^1B3u | 2 | 0.9171453 | 24.95679 | 201290.131 | 95.27 |
| ^1B3u | 3 | 1.0298180 | 28.02277 | 226018.934 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2142654 | 5.83046 | 47025.830 | 98.99 |
| ^3B3u | 2 | 0.8946437 | 24.34449 | 196351.597 | 98.52 |
| ^3B3u | 3 | 1.0035740 | 27.30864 | 220259.022 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2680935 | 7.29519 | 58839.717 | 96.63 |
| ^1B2u | 2 | 0.9171453 | 24.95679 | 201290.131 | 95.27 |
| ^1B2u | 3 | 1.0298180 | 28.02277 | 226018.934 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2142654 | 5.83046 | 47025.830 | 98.99 |
| ^3B2u | 2 | 0.8946437 | 24.34449 | 196351.597 | 98.52 |
| ^3B2u | 3 | 1.0035740 | 27.30864 | 220259.022 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0988181 | 29.90036 | 241162.703 | 96.99 |
| ^1B1g | 2 | 1.1028861 | 30.01106 | 242055.524 | 96.57 |
| ^1B1g | 3 | 1.1543625 | 31.41180 | 253353.293 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0671501 | 29.03863 | 234212.375 | 99.15 |
| ^3B1g | 2 | 1.0997444 | 29.92557 | 241365.986 | 98.85 |
| ^3B1g | 3 | 1.1479842 | 31.23824 | 251953.415 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6673176 | 18.15864 | 146459.287 | 96.97 |
| ^1B1u | 2 | 0.9590220 | 26.09631 | 210480.989 | 96.04 |
| ^1B1u | 3 | 1.0353542 | 28.17342 | 227233.973 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4239827 | 11.53716 | 93053.440 | 99.49 |
| ^3B1u | 2 | 0.8985989 | 24.45212 | 197219.651 | 98.89 |
| ^3B1u | 3 | 0.9350784 | 25.44478 | 205225.989 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4613834 | 12.55488 | 101261.951 | 95.32 |
| ^1B2g | 2 | 0.8288236 | 22.55344 | 181905.742 | 95.69 |
| ^1B2g | 3 | 1.0422241 | 28.36036 | 228741.750 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4183471 | 11.38380 | 91816.570 | 98.79 |
| ^3B2g | 2 | 0.8087841 | 22.00814 | 177507.592 | 98.49 |
| ^3B2g | 3 | 1.0319031 | 28.07951 | 226476.548 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4613834 | 12.55488 | 101261.951 | 95.32 |
| ^1B3g | 2 | 0.8288236 | 22.55344 | 181905.742 | 95.69 |
| ^1B3g | 3 | 1.0422241 | 28.36036 | 228741.750 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4183471 | 11.38380 | 91816.570 | 98.79 |
| ^3B3g | 2 | 0.8087841 | 22.00814 | 177507.592 | 98.49 |
| ^3B3g | 3 | 1.0319031 | 28.07951 | 226476.548 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9583279 | 26.07743 | 210328.666 | 96.21 |
| ^1Au | 2 | 0.9590214 | 26.09630 | 210480.870 | 96.04 |
| ^1Au | 3 | 1.2965151 | 35.27997 | 284552.162 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9350791 | 25.44480 | 205226.142 | 98.64 |
| ^3Au | 2 | 0.9589700 | 26.09490 | 210469.578 | 98.48 |
| ^3Au | 3 | 1.2828295 | 34.90757 | 281548.539 | 97.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2134929661
2 ^1Ag -198.1670656905
3 ^1Ag -198.1472862605
1 ^3Ag -198.3037262613
2 ^3Ag -198.2511698364
3 ^3Ag -198.2028009717
1 ^1B3u -199.0018581830
2 ^1B3u -198.3528063330
3 ^1B3u -198.2401336170
1 ^3B3u -199.0556862135
2 ^3B3u -198.3753079490
3 ^3B3u -198.2663777073
1 ^1B2u -199.0018581830
2 ^1B2u -198.3528063330
3 ^1B2u -198.2401336170
1 ^3B2u -199.0556862135
2 ^3B2u -198.3753079490
3 ^3B2u -198.2663777073
1 ^1B1g -198.1711335258
2 ^1B1g -198.1670655368
3 ^1B1g -198.1155891134
1 ^3B1g -198.2028015540
2 ^3B1g -198.1702073031
3 ^3B1g -198.1219674237
1 ^1B1u -198.6026340430
2 ^1B1u -198.3109297040
3 ^1B1u -198.2345974928
1 ^3B1u -198.8459689916
2 ^3B1u -198.3713528075
3 ^3B1u -198.3348732439
1 ^1B2g -198.8085682612
2 ^1B2g -198.4411281115
3 ^1B2g -198.2277275542
1 ^3B2g -198.8516045845
2 ^3B2g -198.4611675567
3 ^3B2g -198.2380485759
1 ^1B3g -198.8085682612
2 ^1B3g -198.4411281115
3 ^1B3g -198.2277275542
1 ^3B3g -198.8516045845
2 ^3B3g -198.4611675567
3 ^3B3g -198.2380485759
1 ^1Au -198.3116237362
2 ^1Au -198.3109302445
3 ^1Au -197.9734366047
1 ^3Au -198.3348725476
2 ^3Au -198.3109816954
3 ^3Au -197.9871221189
Total SCF energy: -198.7550796251
Total RSTAR energy: -199.2699516628
Total CCSD energy: -199.2691776586
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7088321 | 19.28830 | 155570.663 | 0.45 |
| ^1Ag | 2 | 0.7182148 | 19.54362 | 157629.921 | 1.87 |
| ^1Ag | 3 | 1.0190459 | 27.72965 | 223654.713 | 84.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9557164 | 26.00637 | 209755.503 | 98.50 |
| ^3Ag | 2 | 1.0131753 | 27.56990 | 222366.263 | 99.09 |
| ^3Ag | 3 | 1.0646970 | 28.97188 | 233673.982 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2656554 | 7.22885 | 58304.626 | 95.52 |
| ^1B3u | 2 | 0.9237894 | 25.13759 | 202748.345 | 94.92 |
| ^1B3u | 3 | 1.0407653 | 28.32067 | 228421.586 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2111265 | 5.74504 | 46336.915 | 98.84 |
| ^3B3u | 2 | 0.8977622 | 24.42935 | 197036.022 | 98.55 |
| ^3B3u | 3 | 1.0147184 | 27.61189 | 222704.934 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2656554 | 7.22885 | 58304.626 | 95.52 |
| ^1B2u | 2 | 0.9237894 | 25.13759 | 202748.345 | 94.92 |
| ^1B2u | 3 | 1.0407653 | 28.32067 | 228421.586 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2111265 | 5.74504 | 46336.915 | 98.84 |
| ^3B2u | 2 | 0.8977622 | 24.42935 | 197036.022 | 98.55 |
| ^3B2u | 3 | 1.0147184 | 27.61189 | 222704.934 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7088324 | 19.28831 | 155570.728 | 0.24 |
| ^1B1g | 2 | 1.0989579 | 29.90417 | 241193.373 | 96.98 |
| ^1B1g | 3 | 1.1030719 | 30.01611 | 242096.302 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6894439 | 18.76072 | 151315.440 | 0.90 |
| ^3B1g | 2 | 1.0646943 | 28.97180 | 233673.381 | 99.13 |
| ^3B1g | 3 | 1.0979208 | 29.87594 | 240965.760 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6642209 | 18.07437 | 145779.634 | 95.84 |
| ^1B1u | 2 | 0.9645755 | 26.24743 | 211699.847 | 95.83 |
| ^1B1u | 3 | 1.0485757 | 28.53320 | 230135.759 | 93.42 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4126902 | 11.22987 | 90575.031 | 99.40 |
| ^3B1u | 2 | 0.7884783 | 21.45559 | 173050.981 | 3.34 |
| ^3B1u | 3 | 0.7911059 | 21.52709 | 173627.671 | 5.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4477686 | 12.18440 | 98273.837 | 91.29 |
| ^1B2g | 2 | 0.8366174 | 22.76552 | 183616.298 | 95.60 |
| ^1B2g | 3 | 1.0275247 | 27.96037 | 225515.595 | 53.43 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4121439 | 11.21501 | 90455.131 | 98.31 |
| ^3B2g | 2 | 0.8147778 | 22.17123 | 178823.051 | 98.60 |
| ^3B2g | 3 | 0.9715392 | 26.43693 | 213228.215 | 37.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4477686 | 12.18440 | 98273.837 | 91.29 |
| ^1B3g | 2 | 0.8366174 | 22.76552 | 183616.298 | 95.60 |
| ^1B3g | 3 | 1.0275247 | 27.96037 | 225515.595 | 53.43 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4121439 | 11.21501 | 90455.131 | 98.31 |
| ^3B3g | 2 | 0.8147778 | 22.17123 | 178823.051 | 98.60 |
| ^3B3g | 3 | 0.9715392 | 26.43693 | 213228.215 | 37.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7849243 | 21.35888 | 172270.978 | 0.69 |
| ^1Au | 2 | 0.9645749 | 26.24742 | 211699.718 | 95.83 |
| ^1Au | 3 | 0.9654713 | 26.27181 | 211896.463 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7884788 | 21.45560 | 173051.092 | 3.34 |
| ^3Au | 2 | 0.9408422 | 25.60162 | 206491.003 | 98.65 |
| ^3Au | 3 | 0.9634472 | 26.21673 | 211452.210 | 98.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5603455572
2 ^1Ag -198.5509628879
3 ^1Ag -198.2501317948
1 ^3Ag -198.3134612573
2 ^3Ag -198.2560024049
3 ^3Ag -198.2044806486
1 ^1B3u -199.0035222322
2 ^1B3u -198.3453882173
3 ^1B3u -198.2284123228
1 ^3B3u -199.0580511370
2 ^3B3u -198.3714154790
3 ^3B3u -198.2544593057
1 ^1B2u -199.0035222322
2 ^1B2u -198.3453882173
3 ^1B2u -198.2284123228
1 ^3B2u -199.0580511370
2 ^3B2u -198.3714154790
3 ^3B2u -198.2544593057
1 ^1B1g -198.5603452590
2 ^1B1g -198.1702197803
3 ^1B1g -198.1661057330
1 ^3B1g -198.5797337786
2 ^3B1g -198.2044833870
3 ^3B1g -198.1712568610
1 ^1B1u -198.6049567679
2 ^1B1u -198.3046021725
3 ^1B1u -198.2206019759
1 ^3B1u -198.8564874489
2 ^3B1u -198.4806993644
3 ^3B1u -198.4780717739
1 ^1B2g -198.8214091062
2 ^1B2g -198.4325602381
3 ^1B2g -198.2416529937
1 ^3B2g -198.8570337509
2 ^3B2g -198.4543998789
3 ^3B2g -198.2976384171
1 ^1B3g -198.8214091062
2 ^1B3g -198.4325602381
3 ^1B3g -198.2416529937
1 ^3B3g -198.8570337509
2 ^3B3g -198.4543998789
3 ^3B3g -198.2976384171
1 ^1Au -198.4842533210
2 ^1Au -198.3046027629
3 ^1Au -198.3037063248
1 ^3Au -198.4806988616
2 ^3Au -198.3283354145
3 ^3Au -198.3057304929
Total SCF energy: -198.7550796251
Total RSTAR energy: -199.2691776586
Total CC3 energy: -199.2845712135
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5560945 | 15.13210 | 122048.628 | 0.23 |
| ^1Ag | 2 | 0.5727944 | 15.58653 | 125713.841 | 0.96 |
| ^1Ag | 3 | 0.9715871 | 26.43823 | 213238.721 | 67.02 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9529889 | 25.93215 | 209156.889 | 98.06 |
| ^3Ag | 2 | 1.0129017 | 27.56246 | 222306.236 | 98.89 |
| ^3Ag | 3 | 1.0648907 | 28.97715 | 233716.485 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2641958 | 7.18913 | 57984.279 | 94.50 |
| ^1B3u | 2 | 0.9211153 | 25.06482 | 202161.432 | 93.04 |
| ^1B3u | 3 | 1.0355781 | 28.17951 | 227283.122 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2108895 | 5.73860 | 46284.901 | 98.61 |
| ^3B3u | 2 | 0.8956177 | 24.37100 | 196565.356 | 98.01 |
| ^3B3u | 3 | 1.0069255 | 27.39984 | 220994.611 | 81.27 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2641958 | 7.18913 | 57984.279 | 94.50 |
| ^1B2u | 2 | 0.9211153 | 25.06482 | 202161.432 | 93.04 |
| ^1B2u | 3 | 1.0355781 | 28.17951 | 227283.122 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2108895 | 5.73860 | 46284.901 | 98.61 |
| ^3B2u | 2 | 0.8956177 | 24.37100 | 196565.356 | 98.01 |
| ^3B2u | 3 | 1.0069255 | 27.39984 | 220994.611 | 81.27 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5560943 | 15.13210 | 122048.588 | 0.12 |
| ^1B1g | 2 | 1.0650922 | 28.98263 | 233760.717 | 9.83 |
| ^1B1g | 3 | 1.0993021 | 29.91353 | 241268.919 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5304738 | 14.43493 | 116425.536 | 0.44 |
| ^3B1g | 2 | 1.0022347 | 27.27219 | 219965.086 | 7.60 |
| ^3B1g | 3 | 1.0648919 | 28.97718 | 233716.748 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6570917 | 17.88037 | 144214.950 | 95.10 |
| ^1B1u | 2 | 0.9536748 | 25.95081 | 209307.431 | 56.34 |
| ^1B1u | 3 | 0.9789078 | 26.63744 | 214845.427 | 48.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4144040 | 11.27651 | 90951.162 | 99.33 |
| ^3B1u | 2 | 0.6519778 | 17.74122 | 143092.583 | 0.99 |
| ^3B1u | 3 | 0.6553430 | 17.83279 | 143831.157 | 1.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4395568 | 11.96095 | 96471.561 | 87.09 |
| ^1B2g | 2 | 0.8363526 | 22.75831 | 183558.171 | 94.34 |
| ^1B2g | 3 | 0.8980134 | 24.43619 | 197091.165 | 9.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4082224 | 11.10830 | 89594.468 | 97.57 |
| ^3B2g | 2 | 0.8132008 | 22.12832 | 178476.946 | 93.60 |
| ^3B2g | 3 | 0.8276414 | 22.52127 | 181646.292 | 39.98 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4395568 | 11.96095 | 96471.561 | 87.09 |
| ^1B3g | 2 | 0.8363526 | 22.75831 | 183558.171 | 94.34 |
| ^1B3g | 3 | 0.8980134 | 24.43619 | 197091.165 | 9.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4082224 | 11.10830 | 89594.468 | 97.57 |
| ^3B3g | 2 | 0.8132008 | 22.12832 | 178476.946 | 93.60 |
| ^3B3g | 3 | 0.8276414 | 22.52127 | 181646.292 | 39.98 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6479884 | 17.63266 | 142217.018 | 0.23 |
| ^1Au | 2 | 0.9536743 | 25.95080 | 209307.313 | 56.29 |
| ^1Au | 3 | 0.9649537 | 26.25773 | 211782.862 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6519779 | 17.74122 | 143092.608 | 0.99 |
| ^3Au | 2 | 0.8806156 | 23.96277 | 193272.782 | 9.85 |
| ^3Au | 3 | 0.9406038 | 25.59513 | 206438.666 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7284767427
2 ^1Ag -198.7117768041
3 ^1Ag -198.3129841009
1 ^3Ag -198.3315822984
2 ^3Ag -198.2716694656
3 ^3Ag -198.2196805447
1 ^1B3u -199.0203753980
2 ^1B3u -198.3634559458
3 ^1B3u -198.2489931006
1 ^3B3u -199.0736816842
2 ^3B3u -198.3889535422
3 ^3B3u -198.2776456680
1 ^1B2u -199.0203753980
2 ^1B2u -198.3634559458
3 ^1B2u -198.2489931006
1 ^3B2u -199.0736816842
2 ^3B2u -198.3889535422
3 ^3B2u -198.2776456680
1 ^1B1g -198.7284769247
2 ^1B1g -198.2194790067
3 ^1B1g -198.1852691234
1 ^3B1g -198.7540974358
2 ^3B1g -198.2823365277
3 ^3B1g -198.2196793444
1 ^1B1u -198.6274795467
2 ^1B1u -198.3308963794
3 ^1B1u -198.3056634101
1 ^3B1u -198.8701672248
2 ^3B1u -198.6325934249
3 ^3B1u -198.6292282384
1 ^1B2g -198.8450144330
2 ^1B2g -198.4482186421
3 ^1B2g -198.3865577834
1 ^3B2g -198.8763487774
2 ^3B2g -198.4713704043
3 ^3B2g -198.4569298008
1 ^1B3g -198.8450144330
2 ^1B3g -198.4482186421
3 ^1B3g -198.3865577834
1 ^3B3g -198.8763487774
2 ^3B3g -198.4713704043
3 ^3B3g -198.4569298008
1 ^1Au -198.6365827938
2 ^1Au -198.3308969150
3 ^1Au -198.3196174840
1 ^3Au -198.6325933122
2 ^3Au -198.4039556136
3 ^3Au -198.3439674351
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10454.272 2987.268
Date and time (Linux) : Wed Oct 9 12:40:13 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 54 minutes 15 seconds
Total wall time used in DALTON: 49 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 12:40:13 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink