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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:16:50 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 0.50000000 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
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.960630 0.000000 1.000000 0.000000
IC 1.960630 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 257763.57 MHz ( 8.598067 cm-1)
@ Nuclear repulsion energy : 49.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.348879 -1.433010 -0.191877
Huckel EHT eigenvalues for symmetry : 2
-0.789252
Huckel EHT eigenvalues for symmetry : 3
-0.789252
Huckel EHT eigenvalues for symmetry : 5
-15.543917 -0.747379 -0.012537
Huckel EHT eigenvalues for symmetry : 6
-0.228148
Huckel EHT eigenvalues for symmetry : 7
-0.228148
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:16:50 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 7 | 2 1 1 0 2 0 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 14 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 -100.810073219 7.41D+00 -1.01D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.896810
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.200488064 3.51D+00 -3.39D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.817974
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.491667418 4.49D-01 -2.91D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.859376
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.501104390 7.58D-02 -9.44D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862540
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -104.501631069 1.50D-02 -5.27D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863045
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -104.501647845 1.72D-03 -1.68D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862986
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -104.501648086 3.32D-04 -2.40D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862985
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -104.501648092 2.88D-05 -6.28D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862981
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -104.501648092 2.38D-06 -9.79D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862981
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -104.501648092 4.61D-07 -6.54D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -104.501648091955 4.61D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -16.07725483 -1.43640912 -0.59172665 0.42356682 0.53020444
1.08906499 1.58608572 1.94794367 3.52383045 4.02648852
4.95889215 5.16608910 6.02191673 7.83341276 11.65232346
17.75969770
2 B3u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333
4.36888974 5.16488228 7.73305023
3 B2u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333
4.36888974 5.16488228 7.73305023
4 B1g 1.08906499 4.02648852 5.16608910
5 B1u -15.54607712 -0.54565483 0.41641257 0.87470199 1.67615622
1.74701048 2.10041260 4.04040168 4.46393331 4.53229099
6.25342506 7.19461105 7.77406834 12.43714132 14.49105396
55.94553846
6 B2g 0.42140172 1.01358550 2.09478295 3.95975204 5.07934154
5.27850930 6.98124469 12.15909264
7 B3g 0.42140172 1.01358551 2.09478295 3.95975204 5.07934154
5.27850930 6.98124469 12.15909264
8 Au 1.67615622 4.46393331 7.77406834
E(LUMO) : 0.40378234 au (symmetry 2)
- E(HOMO) : -0.54565483 au (symmetry 5)
------------------------------------------
gap : 0.94943717 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.163 0.032
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -104.501648091955
@ Nuclear repulsion: 49.000000000000
@ Electronic energy: -153.501648091955
@ Final gradient norm: 0.000000461309
Date and time (Linux) : Wed Oct 9 09:16:50 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7132 -0.0557 0.0106 -0.1254 -0.0859 -0.0000 0.0056
2 N :s 0.0977 0.8978 -0.2285 -0.2627 -0.4727 -0.0000 -0.5432
3 N :s -0.0433 -0.0932 0.1619 0.4181 -0.4861 -0.0000 1.7437
4 N :s -0.0356 -0.2420 0.3413 -1.7560 0.8164 0.0000 -1.2680
5 N :pz -0.0930 -0.6319 1.2329 0.3747 0.2038 -0.0000 0.6315
6 N :pz 0.1099 0.5092 -0.6626 -0.2833 -0.2367 -0.0000 0.8750
7 N :pz 0.0276 0.2344 -0.2211 -0.3773 -2.6875 -0.0000 1.9939
8 N :dxx -0.0075 -0.0018 0.0157 0.0633 -0.0297 -0.0055 0.1363
9 N :dyy -0.0075 -0.0018 0.0157 0.0633 -0.0297 0.0055 0.1363
10 N :dzz 0.0092 0.0084 -0.0247 0.0593 -0.0111 0.0000 -0.0340
11 N :dxx -0.0036 -0.0065 0.0077 0.3157 -0.2815 -0.2612 0.8605
12 N :dyy -0.0036 -0.0065 0.0077 0.3157 -0.2815 0.2612 0.8605
13 N :dzz -0.0123 -0.0849 0.0784 0.5334 0.0663 0.0000 -0.5602
14 N :fxxz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 0.0015 -0.0044
15 N :fyyz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 -0.0015 -0.0044
16 N :fzzz -0.0086 -0.0181 0.0329 -0.0123 -0.0352 -0.0000 0.0970
Orbital 8 9 10 11 12 13
1 N :s -0.6068 0.1823 -0.0000 0.1264 0.0000 1.6465
2 N :s -2.5643 1.1946 -0.0000 0.4352 0.0000 5.1715
3 N :s 0.2053 3.1170 -0.0000 1.7196 -0.0000 -3.4990
4 N :s -0.3331 -1.1630 0.0000 -0.2572 0.0000 -0.5816
5 N :pz -1.5535 -1.3896 -0.0000 0.8567 -0.0000 1.8003
6 N :pz 1.2668 6.4685 0.0000 0.4954 -0.0000 -7.6362
7 N :pz -0.3212 2.1176 -0.0000 0.4123 -0.0000 -0.6819
8 N :dxx 0.0680 0.1680 0.2707 -0.1044 -0.2855 -0.4671
9 N :dyy 0.0680 0.1680 -0.2707 -0.1044 0.2855 -0.4671
10 N :dzz 0.1576 -0.0694 0.0000 -0.1716 0.0000 -0.3506
11 N :dxx 0.3967 0.7316 -0.1634 0.2013 0.0720 -0.9257
12 N :dyy 0.3967 0.7316 0.1634 0.2013 -0.0720 -0.9257
13 N :dzz 1.0051 -1.9144 0.0000 -0.6626 0.0000 0.2305
14 N :fxxz -0.1279 -0.0883 -0.1372 -0.2147 -0.3712 0.6985
15 N :fyyz -0.1279 -0.0883 0.1372 -0.2147 0.3712 0.6985
16 N :fzzz -0.1711 0.1032 -0.0000 0.3865 -0.0000 0.5413
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.9091 -0.1305 -0.4979 -2.0521 -0.0000 0.3335 -0.4599
2 N :px -0.2277 -0.7195 1.7346 3.4165 0.0000 1.4833 3.5016
3 N :px -0.2511 0.7743 -0.2268 0.2132 -0.0000 -0.3601 -0.2062
4 N :dxz -0.0505 0.0199 0.0324 0.1153 -0.0000 -0.4452 0.2458
5 N :dxz -0.0165 -0.0538 1.2350 -0.4826 0.0000 0.9675 -0.4682
6 N :fxxx 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870
7 N :fxyy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870
8 N :fxzz 0.0040 0.0856 -0.2366 -0.3602 -0.0000 -0.6819 -0.3879
Orbital 8
1 N :px -3.4394
2 N :px 2.4999
3 N :px 1.0884
4 N :dxz -0.6743
5 N :dxz -0.8627
6 N :fxxx -0.3137
7 N :fxyy -0.3137
8 N :fxzz 0.7819
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.9091 -0.1305 -0.4979 -2.0521 0.0000 0.3335 -0.4599
2 N :py -0.2277 -0.7195 1.7346 3.4165 -0.0000 1.4833 3.5016
3 N :py -0.2511 0.7743 -0.2268 0.2132 0.0000 -0.3601 -0.2062
4 N :dyz -0.0505 0.0199 0.0324 0.1153 0.0000 -0.4452 0.2458
5 N :dyz -0.0165 -0.0538 1.2350 -0.4826 -0.0000 0.9675 -0.4682
6 N :fxxy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870
7 N :fyyy 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870
8 N :fyzz 0.0040 0.0856 -0.2366 -0.3602 0.0000 -0.6819 -0.3879
Orbital 8
1 N :py -3.4394
2 N :py 2.4999
3 N :py 1.0884
4 N :dyz -0.6743
5 N :dyz -0.8627
6 N :fxxy -0.3137
7 N :fyyy -0.3137
8 N :fyzz 0.7819
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0110 -0.5414 0.5709
2 N :dxy 0.5223 0.3268 -0.1440
3 N :fxyz -0.0030 0.2744 0.7425
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 0.0016 0.0088 -0.0995 0.0000 0.0697 0.1964
2 N :s -0.0317 0.5534 0.2824 -0.1320 -0.0000 0.5736 1.2237
3 N :s 0.0212 -0.0050 -0.2718 1.8303 0.0000 0.1703 -4.4317
4 N :s 0.0206 -0.6961 49.8169 -91.7869 -0.0000 -27.2433 73.5074
5 N :pz -0.0394 0.4083 0.1513 0.2609 -0.0000 0.2447 0.3455
6 N :pz 0.0423 -0.0403 0.0920 0.2221 -0.0000 -1.5225 2.9966
7 N :pz 0.0112 0.1803 -10.8637 17.4287 0.0000 5.5779 -13.3475
8 N :dxx 0.0000 0.0010 0.0049 0.0721 -0.0547 -0.0506 -0.0971
9 N :dyy 0.0000 0.0010 0.0049 0.0721 0.0547 -0.0506 -0.0971
10 N :dzz 0.0028 0.0037 -0.0400 0.2007 0.0000 0.0572 -0.5079
11 N :dxx -0.0012 0.0181 -0.3923 1.6894 -0.9368 0.6725 -3.4155
12 N :dyy -0.0012 0.0181 -0.3923 1.6894 0.9368 0.6725 -3.4155
13 N :dzz -0.0014 0.0113 -0.1566 1.4131 0.0000 -0.4866 -2.7106
14 N :fxxz -0.0029 0.0044 -0.0466 0.1873 0.1359 0.1365 -0.5658
15 N :fyyz -0.0029 0.0044 -0.0466 0.1873 -0.1359 0.1365 -0.5658
16 N :fzzz -0.0028 0.0030 -0.0580 0.1184 0.0000 0.1993 -0.3908
Orbital 8 9 10 11 12
1 N :s -0.0307 0.0000 0.1330 0.3588 -0.0317
2 N :s -0.0203 -0.0000 -0.1949 0.8333 -0.2609
3 N :s 7.6799 -0.0000 -7.4468 5.9597 -7.2500
4 N :s -49.4731 0.0000 19.9739 4.4293 35.1261
5 N :pz 1.3200 -0.0000 -0.3526 -0.1317 1.2581
6 N :pz -11.6758 0.0000 6.9520 -9.2809 13.0954
7 N :pz 8.3660 -0.0000 -2.8291 -1.1054 -6.5694
8 N :dxx -0.2075 0.0500 -0.1886 -0.7031 0.0042
9 N :dyy -0.2075 -0.0500 -0.1886 -0.7031 0.0042
10 N :dzz 1.2089 -0.0000 -0.6870 0.7688 -0.9396
11 N :dxx 3.7497 0.7646 -2.2428 0.9663 -3.3949
12 N :dyy 3.7497 -0.7646 -2.2428 0.9663 -3.3949
13 N :dzz 3.1707 -0.0000 -3.0989 1.9691 -3.1882
14 N :fxxz 1.4236 -0.5835 -1.0135 2.0716 -1.8873
15 N :fyyz 1.4236 0.5835 -1.0135 2.0716 -1.8873
16 N :fzzz 1.2166 -0.0000 -0.3304 0.7416 -1.7759
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614
2 N :px 1.3053 2.9758 -11.5112 18.6770 -0.0000 4.4345 -22.8177
3 N :px 2.8048 2.9635 -2.3609 2.0374 -0.0000 0.8331 -0.6438
4 N :dxz -0.0293 -0.1474 0.4272 -1.2351 0.0000 0.1211 2.0181
5 N :dxz -0.6324 -1.7515 4.6902 -5.1009 0.0000 -1.9196 5.2031
6 N :fxxx -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606
7 N :fxyy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606
8 N :fxzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013
Orbital 8
1 N :px 7.4786
2 N :px -15.3692
3 N :px -2.0727
4 N :dxz -1.3261
5 N :dxz 1.7682
6 N :fxxx 1.0634
7 N :fxyy 1.0634
8 N :fxzz 1.2605
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614
2 N :py 1.3053 2.9758 -11.5112 18.6770 0.0000 4.4345 -22.8177
3 N :py 2.8048 2.9635 -2.3609 2.0374 0.0000 0.8331 -0.6438
4 N :dyz -0.0293 -0.1474 0.4272 -1.2351 -0.0000 0.1211 2.0181
5 N :dyz -0.6324 -1.7515 4.6902 -5.1009 -0.0000 -1.9196 5.2031
6 N :fxxy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606
7 N :fyyy -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606
8 N :fyzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013
Orbital 8
1 N :py 7.4786
2 N :py -15.3692
3 N :py -2.0727
4 N :dyz -1.3261
5 N :dyz 1.7682
6 N :fxxy 1.0634
7 N :fyyy 1.0634
8 N :fyzz 1.2605
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.1093 -0.1000 1.8595
2 N :dxy 1.8736 -1.5292 0.9138
3 N :fxyz -0.2718 1.1670 -1.5080
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:16:50 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -16.0773
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5461
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 : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -104.7939585002432921
Iter. 1: Coupled cluster CC2 energy : -104.7939473159995885
Iter. 2: Coupled cluster CC2 energy : -104.7949368435727138
Iter. 3: Coupled cluster CC2 energy : -104.7950393292996694
Iter. 4: Coupled cluster CC2 energy : -104.7950171623828055
Iter. 5: Coupled cluster CC2 energy : -104.7950173952866066
Iter. 6: Coupled cluster CC2 energy : -104.7950184188864426
Iter. 7: Coupled cluster CC2 energy : -104.7950183831154334
Iter. 8: Coupled cluster CC2 energy : -104.7950183580963852
Iter. 9: Coupled cluster CC2 energy : -104.7950183587769573
CC2 energy converged to within 0.10D-07 is -104.795018358777
Final 2-norm of the CC vector function: 2.68300964D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5016480920
Total MP2 energy: -104.7939585002
Total CC2 energy: -104.7950183588
+--------------------------------------------+
! 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: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6416062495 17.4589941661
2 0.6776371071 18.4394436762
3 0.7634409039 20.7742837585
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.153412109298401
@@ 1 2 -104.117381251677386
@@ 1 3 -104.031577454844026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4886 %
Double Excitation Contribution : 3.5114 %
||T1||/||T2|| : 5.2420
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 | | 0.927533 |
| 5 5 | 1 1 | 41 | | -0.241522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070019 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | 365 | -0.038253 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | 575 | -0.038253 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.038009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2107 %
Double Excitation Contribution : 2.7893 %
||T1||/||T2|| : 5.9035
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 | | 0.270242 |
| 5 5 | 1 1 | 41 | | 0.935020 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.076960 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.038073 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.061625 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.045361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7564 %
Double Excitation Contribution : 4.2436 %
||T1||/||T2|| : 4.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.946910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.094139 |
| 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.044568 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061976 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.046199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041200
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5561653304 15.1340284910
2 0.6449774363 17.5507288271
3 0.7418633499 20.1871286468
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.238853028330752
@@ 1 2 -104.150040922432424
@@ 1 3 -104.053155008827062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4032 %
Double Excitation Contribution (+/-): 0.2071 % / 0.3897 %
||T1||/||T2|| : 12.9058
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 | | 0.796665 |
| 5 5 | 1 1 | 41 | | 0.559175 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.018070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8655 %
Double Excitation Contribution (+/-): 0.3190 % / 0.8155 %
||T1||/||T2|| : 9.3352
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 | | -0.571958 |
| 1 1 | 2 2 | 15 | | 0.329106 |
| 5 5 | 1 1 | 41 | | 0.737955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.022828 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.037628 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.022401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7266 %
Double Excitation Contribution (+/-): 0.3478 % / 0.9256 %
||T1||/||T2|| : 8.8051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.919972 |
| 5 5 | 1 1 | 41 | | -0.344476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.033557 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.037049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022569
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
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 0.6020675141 16.3830904470
2 0.6493826959 17.6706020370
3 1.1266361896 30.6573302211
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.192950844657332
@@ 2 2 -104.145635662891806
@@ 2 3 -103.668382169140003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1623 %
Double Excitation Contribution : 3.8377 %
||T1||/||T2|| : 5.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.970965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.093465 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.053819 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.043244 |
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.044707 |
| 6 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.039337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2831 %
Double Excitation Contribution : 2.7169 %
||T1||/||T2|| : 5.9839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.976116 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.049972 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.044881 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053620 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.033596 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.036602 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.035883 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.044765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5097 %
Double Excitation Contribution : 3.4903 %
||T1||/||T2|| : 5.2584
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 | | 0.893508 |
| 6 5 | 2 1 | 32 | | 0.388879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057276 |
| 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | 0.040847 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.053384 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.043368 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.049860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037365
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
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 0.5594806915 15.2242440544
2 0.6080344951 16.5454602595
3 1.0673736304 29.0447139518
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.235537667279061
@@ 2 2 -104.186983863663173
@@ 2 3 -103.727644728400421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3227 %
Double Excitation Contribution (+/-): 0.1648 % / 0.5126 %
||T1||/||T2|| : 12.1094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.631405 |
| 6 5 | 1 1 | 31 | | 0.750285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.019567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9355 %
Double Excitation Contribution (+/-): 0.2894 % / 0.7752 %
||T1||/||T2|| : 9.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.754316 |
| 6 5 | 1 1 | 31 | | -0.621139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024553 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021702 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2037 %
Double Excitation Contribution (+/-): 0.2129 % / 0.5834 %
||T1||/||T2|| : 11.1614
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 | | -0.293411 |
| 6 5 | 1 1 | 31 | | 0.209935 |
| 6 5 | 2 1 | 32 | | 0.916089 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.028577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017847
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
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 0.6020675141 16.3830904479
2 0.6493826960 17.6706020389
3 1.1266361893 30.6573302131
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.192950844627632
@@ 3 2 -104.145635662822556
@@ 3 3 -103.668382169431041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1623 %
Double Excitation Contribution : 3.8377 %
||T1||/||T2|| : 5.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.970965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.093465 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.053819 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.043244 |
| 1 1 3 1 | 8 11 1 1 | 25 11 | 405 | -0.039337 |
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.044707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2831 %
Double Excitation Contribution : 2.7169 %
||T1||/||T2|| : 5.9839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.976116 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.049972 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.044881 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053620 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.035883 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.033596 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.036602 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.044765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5097 %
Double Excitation Contribution : 3.4903 %
||T1||/||T2|| : 5.2584
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 | | 0.893508 |
| 7 5 | 2 1 | 32 | | 0.388879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.053384 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.049860 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057276 |
| 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | 0.040847 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.043368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037365
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
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 0.5594806916 15.2242440564
2 0.6080344952 16.5454602610
3 1.0673736305 29.0447139548
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.235537667207268
@@ 3 2 -104.186983863604510
@@ 3 3 -103.727644728288212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3227 %
Double Excitation Contribution (+/-): 0.1648 % / 0.5126 %
||T1||/||T2|| : 12.1094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.631405 |
| 7 5 | 1 1 | 31 | | 0.750285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.019567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9355 %
Double Excitation Contribution (+/-): 0.2894 % / 0.7752 %
||T1||/||T2|| : 9.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.754316 |
| 7 5 | 1 1 | 31 | | -0.621139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024553 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021702 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2037 %
Double Excitation Contribution (+/-): 0.2129 % / 0.5834 %
||T1||/||T2|| : 11.1614
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 | | -0.293411 |
| 7 5 | 1 1 | 31 | | 0.209935 |
| 7 5 | 2 1 | 32 | | 0.916089 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.028577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017847
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1113813391 30.2422246232
2 1.1160100608 30.3681785458
3 1.1599155621 31.5629080123
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.683637019633622
@@ 4 2 -103.679008298007474
@@ 4 3 -103.635102796643622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4766 %
Double Excitation Contribution : 3.5234 %
||T1||/||T2|| : 5.2327
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 | | 0.692600 |
| 3 2 | 1 1 | 7 | | 0.692600 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043150 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.039470 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047613 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.039306 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.047613 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.039306 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.039470 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5665 %
Double Excitation Contribution : 3.4335 %
||T1||/||T2|| : 5.3032
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 | | -0.693223 |
| 3 2 | 1 1 | 7 | | 0.693223 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037441 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037441 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047705 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.039438 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.047705 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.039438 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037441 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196536
Printed all double excitations greater than 0.037060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0793 %
Double Excitation Contribution : 2.9207 %
||T1||/||T2|| : 5.7653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.979072 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.055246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0986850424 29.8967408153
2 1.1171421412 30.3989840221
3 1.1550963630 31.4317709330
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.696333316347562
@@ 4 2 -103.677876217548672
@@ 4 3 -103.639921995781975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8433 %
Double Excitation Contribution (+/-): 0.3745 % / 0.7821 %
||T1||/||T2|| : 9.2442
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 | | 0.691503 |
| 3 2 | 1 1 | 7 | | 0.691503 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023265 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7315 %
Double Excitation Contribution (+/-): 0.3940 % / 0.8745 %
||T1||/||T2|| : 8.8223
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 | | -0.700983 |
| 3 2 | 1 1 | 7 | | 0.700983 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024142 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.024142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1500 %
Double Excitation Contribution (+/-): 0.2058 % / 0.6442 %
||T1||/||T2|| : 10.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.977951 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.024928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018439
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6287607925 17.1094515002
2 0.6521900025 17.7469927348
3 0.7604240055 20.6921897755
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.166257566301368
@@ 5 2 -104.142828356316954
@@ 5 3 -104.034594353298885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8503 %
Double Excitation Contribution : 3.1497 %
||T1||/||T2|| : 5.5451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.833046 |
| 5 1 | 1 2 | 15 | | 0.503971 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.061958 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.051453 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.052017 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.072788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8824 %
Double Excitation Contribution : 4.1176 %
||T1||/||T2|| : 4.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.509722 |
| 1 5 | 2 1 | 46 | | 0.253833 |
| 5 1 | 1 2 | 15 | | 0.791809 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.056767 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.056448 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.080317 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.050796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9547 %
Double Excitation Contribution : 3.0453 %
||T1||/||T2|| : 5.6425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.947675 |
| 5 1 | 1 2 | 15 | | -0.243996 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.036505 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.036505 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.081158 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.044437 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034901
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5588571331 15.2072761670
2 0.6484951701 17.6464512322
3 0.7450412209 20.2736029154
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.236161225685720
@@ 5 2 -104.146523188667018
@@ 5 3 -104.049977137830254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5068 %
Double Excitation Contribution (+/-): 0.1307 % / 0.3624 %
||T1||/||T2|| : 14.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.795911 |
| 5 1 | 1 2 | 15 | | 0.560724 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.003191 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006122 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004497 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.004384 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003341 |
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004217 |
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.005799 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.005299 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.006042 |
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.005191 |
| 5 1 1 1 | 7 1 2 2 | 21 14 | (-) 762 | -0.003228 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | 0.004454 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 800 | -0.003548 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (+) 801 | 0.003411 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008066 |
| 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 802 | -0.003302 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006119 |
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | -0.003247 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006128 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003009 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005166 |
| 6 1 2 1 | 1 1 1 1 | 29 1 | (-) 29 | -0.003351 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004217 |
| 6 1 2 1 | 8 1 1 1 | 36 1 | (-) 36 | -0.003351 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.012672 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.009516 |
| 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.005147 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.010108 |
| 7 1 3 1 | 5 1 1 1 | 41 1 | (-) 41 | 0.003490 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011145 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003442 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.006596 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004045 |
| 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | 0.002855 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011145 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.003442 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.006596 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.011099 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.005537 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.010753 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004291 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.003333 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006210 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004480 |
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003318 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.003937 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003817 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.006442 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006676 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.009634 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004132 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004385 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.003937 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.003817 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.006442 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.003333 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006210 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006676 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.009634 |
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003318 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004132 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004385 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004480 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.007682 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.003684 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.007682 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.003684 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.006553 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.011278 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.007568 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.003373 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.002946 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.002937 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005270 |
| 7 5 3 5 | 5 2 1 1 | 41 42 | (-) 2378 | 0.003271 |
| 7 5 3 5 | 7 2 1 1 | 43 42 | (-) 2380 | 0.003128 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004430 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.006560 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005901 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005774 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004035 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | 0.003109 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | 0.003221 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.006052 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.005913 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006263 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.004508 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.002835 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003004 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003747 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004189 |
| 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.003094 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010891 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003886 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005633 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003463 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.003988 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.006041 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005115 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.004886 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007204 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.002839 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003520 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.003510 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.003988 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.002835 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003747 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003004 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004189 |
| 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.003094 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010891 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003886 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005633 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003463 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.006041 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005115 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.004886 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.003988 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007204 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | 0.002839 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003520 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.003510 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.003988 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.003510 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.003510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.002809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7932 %
Double Excitation Contribution (+/-): 0.3184 % / 0.8884 %
||T1||/||T2|| : 9.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.586548 |
| 1 5 | 2 1 | 46 | | 0.318856 |
| 5 1 | 1 2 | 15 | | 0.731053 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037314 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0329 %
Double Excitation Contribution (+/-): 0.2423 % / 0.7249 %
||T1||/||T2|| : 10.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.929228 |
| 5 1 | 1 2 | 15 | | -0.331081 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.031738 |
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.019822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019669
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5884474387 16.0124693424
2 0.6238995612 16.9771706689
3 1.0939374419 29.7675520321
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.206570920055483
@@ 6 2 -104.171118797554513
@@ 6 3 -103.701080916918485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9075 %
Double Excitation Contribution : 3.0925 %
||T1||/||T2|| : 5.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.775110 |
| 6 1 | 1 2 | 9 | | 0.597944 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.045059 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.045392 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048799 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.035444 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.049216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7859 %
Double Excitation Contribution : 3.2141 %
||T1||/||T2|| : 5.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.609018 |
| 6 1 | 1 2 | 9 | | 0.752114 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061561 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | -0.037107 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.038399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6535 %
Double Excitation Contribution : 3.3465 %
||T1||/||T2|| : 5.3742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 2 | 10 | | 0.946172 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.066816 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036587
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5632278153 15.3262084787
2 0.6138974107 16.7049983076
3 1.0615502856 28.8862526799
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.231790543518414
@@ 6 2 -104.181120948094872
@@ 6 3 -103.733468073167472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2276 %
Double Excitation Contribution (+/-): 0.1945 % / 0.5780 %
||T1||/||T2|| : 11.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.596408 |
| 6 1 | 1 2 | 9 | | 0.774668 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025541 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.017843 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.018755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0573 %
Double Excitation Contribution (+/-): 0.2394 % / 0.7033 %
||T1||/||T2|| : 10.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.792443 |
| 6 1 | 1 2 | 9 | | -0.574781 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.019513 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.025416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9055 %
Double Excitation Contribution (+/-): 0.2787 % / 0.8158 %
||T1||/||T2|| : 9.5060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.224367 |
| 6 1 | 2 2 | 10 | | 0.954116 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.023294 |
| 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.024087 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.026712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020924
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5884474388 16.0124693451
2 0.6238995612 16.9771706681
3 1.0939374421 29.7675520375
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.206570919955567
@@ 7 2 -104.171118797581727
@@ 7 3 -103.701080916717672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9075 %
Double Excitation Contribution : 3.0925 %
||T1||/||T2|| : 5.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.775110 |
| 7 1 | 1 2 | 9 | | 0.597944 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.045059 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.045392 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048799 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.035444 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.049216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7859 %
Double Excitation Contribution : 3.2141 %
||T1||/||T2|| : 5.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.609018 |
| 7 1 | 1 2 | 9 | | 0.752114 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061561 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | -0.037107 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.038399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6535 %
Double Excitation Contribution : 3.3465 %
||T1||/||T2|| : 5.3742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 2 | 10 | | 0.946172 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.066816 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036587
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5632278154 15.3262084814
2 0.6138974107 16.7049983091
3 1.0615502858 28.8862526858
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.231790543421951
@@ 7 2 -104.181120948038767
@@ 7 3 -103.733468072951084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2276 %
Double Excitation Contribution (+/-): 0.1945 % / 0.5780 %
||T1||/||T2|| : 11.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.596408 |
| 7 1 | 1 2 | 9 | | 0.774668 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025541 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.017843 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.018755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0573 %
Double Excitation Contribution (+/-): 0.2394 % / 0.7033 %
||T1||/||T2|| : 10.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.792443 |
| 7 1 | 1 2 | 9 | | -0.574781 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.019513 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.025416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9055 %
Double Excitation Contribution (+/-): 0.2787 % / 0.8158 %
||T1||/||T2|| : 9.5060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.224367 |
| 7 1 | 2 2 | 10 | | 0.954116 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.023294 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.026712 |
| 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.024087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020924
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1207389249 30.4968574842
2 1.1221205341 30.5344529822
3 1.1774981011 32.0413532363
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.674279433887719
@@ 8 2 -103.672897824718433
@@ 8 3 -103.617520257648536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5102 %
Double Excitation Contribution : 3.4898 %
||T1||/||T2|| : 5.2588
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 | 15 | | 0.678965 |
| 7 2 | 1 1 | 7 | | 0.678965 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.038556 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.043013 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.038031 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043013 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.038556 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.038031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7242 %
Double Excitation Contribution : 3.2758 %
||T1||/||T2|| : 5.4338
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 | 15 | | -0.678444 |
| 7 2 | 1 1 | 7 | | 0.678445 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.038409 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.042753 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.037749 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.042753 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.038409 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.037749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8463 %
Double Excitation Contribution : 2.1537 %
||T1||/||T2|| : 6.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.986392 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.032677 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.032677 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.037081 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.032670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029351
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0976352444 29.8681743568
2 1.1228964592 30.5555669780
3 1.1634670663 31.6595493577
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.697383114411778
@@ 8 2 -103.672121899625182
@@ 8 3 -103.631551292442609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0005 %
Double Excitation Contribution (+/-): 0.3204 % / 0.6792 %
||T1||/||T2|| : 9.9522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.332341 |
| 6 3 | 1 1 | 15 | | 0.637293 |
| 7 2 | 1 1 | 7 | | 0.637292 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.004846 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.005606 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011712 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008183 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.004846 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.005606 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.005024 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.005324 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004947 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008039 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005745 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006854 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005722 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004780 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006135 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004780 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009213 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014155 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006157 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.004302 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.006945 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.005066 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.005324 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004947 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006854 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005722 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008039 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005745 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006135 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009213 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014155 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006157 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.006945 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.005066 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.004302 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005736 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.006159 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004854 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006426 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.006459 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017046 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007374 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007959 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016920 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.019307 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.012765 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015215 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015043 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006303 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008013 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007903 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009218 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.009141 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009639 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | -0.004289 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004979 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017187 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.010252 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007393 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006515 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004195 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006515 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004195 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005736 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.006159 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004854 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006426 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.006459 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011712 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015043 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006303 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008183 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.008013 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016920 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.019307 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.012765 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015215 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017046 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007374 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007959 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017187 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007903 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009218 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.009141 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009639 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | -0.004289 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004979 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.010252 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007393 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.005116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.003999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7406 %
Double Excitation Contribution (+/-): 0.4009 % / 0.8585 %
||T1||/||T2|| : 8.8545
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 | 15 | | -0.685468 |
| 7 2 | 1 1 | 7 | | 0.685468 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.005234 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.005234 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.012993 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.009429 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005916 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | 0.005453 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.007615 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.006251 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.011474 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.005085 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006413 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007615 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.006251 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.007415 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.005252 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.012566 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.011633 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.007415 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.010593 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015407 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006690 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007339 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.005590 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.005916 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005453 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.011474 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005085 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006413 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007615 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006251 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.007615 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006251 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.011633 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.010593 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.005252 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.015407 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.006690 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007339 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.005590 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.006353 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.006774 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005234 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.007081 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.007090 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018791 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.008062 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.008723 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.018796 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.021607 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014083 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.016853 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.017259 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.007492 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008803 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.008599 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.010063 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.010047 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010623 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | -0.004643 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.005418 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.019078 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.011536 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007842 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007333 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004674 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.007333 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | 0.004674 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.006353 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.006774 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005234 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.007081 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.007090 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.012993 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.017259 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.007492 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.009429 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.008803 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.018796 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.021607 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.014083 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.016853 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.018791 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.008062 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.008723 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.019078 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.008599 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.010063 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.010047 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.010623 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | 0.004643 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.005418 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.011536 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.004489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3475 %
Double Excitation Contribution (+/-): 0.1535 % / 0.4990 %
||T1||/||T2|| : 12.3392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.938004 |
| 6 3 | 1 1 | 15 | | -0.231275 |
| 7 2 | 1 1 | 7 | | -0.231275 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.004413 |
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.009666 |
| 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.009769 |
| 5 3 1 2 | 5 2 2 1 | 19 8 | (-) 418 | 0.006336 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004172 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.005344 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (+) 648 | 0.007238 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.010440 |
| 5 3 1 2 | 4 7 1 1 | 4 13 | (+) 688 | 0.005054 |
| 5 3 1 2 | 4 7 1 1 | 4 13 | (-) 688 | 0.005853 |
| 5 3 1 2 | 7 7 1 1 | 7 13 | (-) 691 | -0.003773 |
| 5 3 1 2 | 10 7 1 1 | 10 13 | (+) 694 | -0.006108 |
| 5 3 1 2 | 10 7 1 1 | 10 13 | (-) 694 | -0.006725 |
| 6 3 2 2 | 5 7 1 1 | 33 13 | (-) 717 | -0.003367 |
| 7 3 3 2 | 3 2 1 1 | 39 8 | (+) 438 | 0.004261 |
| 7 3 3 2 | 6 2 1 1 | 42 8 | (-) 441 | 0.006552 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.003799 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004571 |
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.003966 |
| 7 3 3 2 | 5 6 1 1 | 41 12 | (-) 668 | -0.007047 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.011095 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.015179 |
| 1 3 5 2 | 6 1 1 1 | 50 7 | (+) 392 | -0.004406 |
| 1 3 5 2 | 9 1 1 1 | 53 7 | (-) 395 | -0.006096 |
| 5 2 1 3 | 3 3 2 1 | 17 16 | (+) 872 | 0.005054 |
| 5 2 1 3 | 3 3 2 1 | 17 16 | (-) 872 | 0.005853 |
| 5 2 1 3 | 6 3 2 1 | 20 16 | (-) 875 | -0.003773 |
| 5 2 1 3 | 9 3 2 1 | 23 16 | (+) 878 | -0.006108 |
| 5 2 1 3 | 9 3 2 1 | 23 16 | (-) 878 | -0.006725 |
| 5 2 1 3 | 13 6 1 1 | 13 19 | (-) 1039 | -0.003780 |
| 5 2 1 3 | 2 7 1 1 | 2 20 | (-) 1085 | -0.008045 |
| 5 2 1 3 | 5 7 2 1 | 19 20 | (-) 1102 | 0.003315 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004172 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.005344 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (+) 832 | 0.007238 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.010440 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.004531 |
| 7 2 3 3 | 8 5 1 1 | 44 18 | (-) 1013 | 0.004040 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | -0.003799 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | -0.004571 |
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.003966 |
| 1 2 5 3 | 10 2 1 1 | 54 15 | (-) 852 | -0.007047 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.011095 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.015179 |
| 1 2 5 3 | 2 3 1 1 | 46 16 | (-) 901 | -0.003367 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.014999 |
| 1 2 5 3 | 4 7 1 1 | 48 20 | (-) 1131 | 0.004662 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.005466 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.004147 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.004688 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.004544 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | 0.004746 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | -0.005136 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004778 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | -0.003909 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.005987 |
| 6 7 1 5 | 1 5 1 1 | 1 35 | (-) 2672 | 0.004128 |
| 6 7 1 5 | 2 5 1 1 | 2 35 | (-) 2673 | -0.003578 |
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.005730 |
| 5 7 2 5 | 13 2 1 1 | 29 32 | (-) 2580 | 0.004727 |
| 5 7 2 5 | 11 3 1 1 | 27 33 | (-) 2618 | 0.004038 |
| 5 7 2 5 | 9 4 1 1 | 25 34 | (-) 2656 | 0.004799 |
| 5 7 2 5 | 7 5 1 1 | 23 35 | (-) 2694 | 0.004564 |
| 5 7 2 5 | 12 5 1 1 | 28 35 | (+) 2699 | -0.003662 |
| 5 7 2 5 | 12 5 1 1 | 28 35 | (-) 2699 | 0.004564 |
| 2 7 5 5 | 6 5 1 1 | 39 35 | (-) 2710 | 0.003417 |
| 2 7 5 5 | 7 5 1 1 | 40 35 | (-) 2711 | -0.003876 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | 0.004746 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.004688 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | -0.005136 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.004544 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005466 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.004147 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004778 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | -0.003909 |
| 7 6 1 5 | 2 3 1 1 | 2 33 | (-) 4113 | 0.004727 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.005987 |
| 7 6 1 5 | 1 5 1 1 | 1 35 | (-) 4192 | 0.004128 |
| 7 6 1 5 | 2 5 1 1 | 2 35 | (-) 4193 | -0.003578 |
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.005730 |
| 5 6 3 5 | 6 5 1 1 | 25 35 | (+) 4216 | 0.003662 |
| 5 6 3 5 | 6 5 1 1 | 25 35 | (-) 4216 | -0.004564 |
| 3 6 5 5 | 7 3 1 1 | 40 33 | (-) 4151 | 0.004038 |
| 3 6 5 5 | 5 4 1 1 | 38 34 | (-) 4189 | 0.004799 |
| 3 6 5 5 | 3 5 1 1 | 36 35 | (-) 4227 | 0.004564 |
| 3 6 5 5 | 6 5 1 1 | 39 35 | (-) 4230 | 0.003417 |
| 3 6 5 5 | 7 5 1 1 | 40 35 | (-) 4231 | -0.003876 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.006588 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006653 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.007770 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004890 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005935 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005861 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.003450 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003489 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003728 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006392 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004402 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.004531 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005861 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.006653 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.007770 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004890 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005935 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.006588 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006392 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.003450 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.003489 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003728 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004402 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.015256 |
| 8 5 1 5 | 3 9 1 1 | 3 49 | (+) 5554 | 0.004703 |
| 8 5 1 5 | 2 9 2 1 | 5 49 | (+) 5556 | 0.005131 |
| 8 5 1 5 | 2 9 2 1 | 5 49 | (-) 5556 | 0.006293 |
| 8 5 1 5 | 3 9 2 1 | 6 49 | (-) 5557 | 0.004276 |
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.008462 |
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.009141 |
| 8 5 1 5 | 1 12 1 1 | 1 52 | (+) 5627 | -0.003347 |
| 8 5 1 5 | 1 12 1 1 | 1 52 | (-) 5627 | 0.003483 |
| 8 5 1 5 | 3 12 1 1 | 3 52 | (+) 5629 | -0.003489 |
| 7 5 2 5 | 1 9 1 1 | 7 49 | (+) 5558 | -0.003458 |
| 7 5 2 5 | 1 10 1 1 | 7 50 | (-) 5583 | 0.004808 |
| 7 5 2 5 | 2 10 1 1 | 8 50 | (-) 5584 | -0.005209 |
| 7 5 2 5 | 3 10 1 1 | 9 50 | (-) 5585 | -0.003685 |
| 6 5 3 5 | 3 8 1 1 | 17 48 | (-) 5543 | 0.005384 |
| 6 5 3 5 | 5 8 1 1 | 19 48 | (-) 5545 | -0.003670 |
| 6 5 3 5 | 1 9 1 1 | 15 49 | (-) 5566 | 0.004464 |
| 6 5 3 5 | 3 9 1 1 | 17 49 | (-) 5568 | 0.006150 |
| 6 5 3 5 | 4 9 1 1 | 18 49 | (+) 5569 | 0.003662 |
| 6 5 3 5 | 8 9 1 1 | 22 49 | (-) 5573 | 0.004464 |
| 6 5 3 5 | 5 11 1 1 | 19 51 | (+) 5620 | -0.003347 |
| 6 5 3 5 | 5 11 1 1 | 19 51 | (-) 5620 | 0.003483 |
| 6 5 3 5 | 7 11 1 1 | 21 51 | (+) 5622 | -0.003489 |
| 4 5 5 5 | 2 9 1 1 | 24 49 | (-) 5575 | 0.006150 |
| 4 5 5 5 | 3 9 1 1 | 25 49 | (+) 5576 | 0.003662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003231
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -104.7950183587769573
Iter. 1: Coupled cluster CCSD energy : -104.8035726475600029
Iter. 2: Coupled cluster CCSD energy : -104.8068576039025714
Iter. 3: Coupled cluster CCSD energy : -104.8068642490482176
Iter. 4: Coupled cluster CCSD energy : -104.8068532552761809
Iter. 5: Coupled cluster CCSD energy : -104.8068568894200183
Iter. 6: Coupled cluster CCSD energy : -104.8068568438304169
Iter. 7: Coupled cluster CCSD energy : -104.8068568922014805
Iter. 8: Coupled cluster CCSD energy : -104.8068569354100674
Iter. 9: Coupled cluster CCSD energy : -104.8068569304264628
CCSD energy converged to within 0.10D-07 is -104.806856930426
Final 2-norm of the CC vector function: 4.08165629D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5016480920
Total RSTAR energy: -104.7950183588
Total CCSD energy: -104.8068569304
+--------------------------------------------+
! 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: 6915
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 0.6427584581 17.4903473576
2 0.6761416596 18.3987504799
3 0.7653676229 20.8267124491
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.164098472324909
@@ 1 2 -104.130715270818641
@@ 1 3 -104.041489307507732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0143 %
Double Excitation Contribution : 3.9857 %
||T1||/||T2|| : 4.9081
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 | | 0.929789 |
| 5 5 | 1 1 | 41 | | -0.219871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076445 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.041022 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.043007 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.041427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.195974
Printed all double excitations greater than 0.039929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2939 %
Double Excitation Contribution : 3.7061 %
||T1||/||T2|| : 5.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.246164 |
| 5 5 | 1 1 | 41 | | 0.934054 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090256 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.042450 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.070317 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196259
Printed all double excitations greater than 0.038502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2126 %
Double Excitation Contribution : 4.7874 %
||T1||/||T2|| : 4.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.940807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.104975 |
| 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.047923 |
| 1 1 1 1 | 5 2 2 2 | 18 15 | 168 | -0.044102 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.063990 |
| 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.046003 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.052026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043760
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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 0.5556972682 15.1212918690
2 0.6459179077 17.5763203550
3 0.7432284802 20.2242757309
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.251159662240582
@@ 1 2 -104.160939022708590
@@ 1 3 -104.063628450210473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3184 %
Double Excitation Contribution (+/-): 0.2264 % / 0.4551 %
||T1||/||T2|| : 12.0716
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 | | 0.794263 |
| 5 5 | 1 1 | 41 | | 0.560657 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.023486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.2884 % / 0.9768 %
||T1||/||T2|| : 8.8343
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 | | -0.574970 |
| 1 1 | 2 2 | 15 | | 0.343200 |
| 5 5 | 1 1 | 41 | | 0.728327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.027023 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.043058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6430 %
Double Excitation Contribution (+/-): 0.2991 % / 1.0579 %
||T1||/||T2|| : 8.5260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.913627 |
| 5 5 | 1 1 | 41 | | -0.357650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.034905 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.043357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023298
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.6007232527 16.3465112321
2 0.6483594834 17.6427590087
3 1.1235529568 30.5734311887
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.206133677760931
@@ 2 2 -104.158497447036282
@@ 2 3 -103.683303973589815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4742 %
Double Excitation Contribution : 4.5258 %
||T1||/||T2|| : 4.5930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.964385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.102473 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.062217 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.048869 |
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.042650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4594 %
Double Excitation Contribution : 3.5406 %
||T1||/||T2|| : 5.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.968816 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.059600 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.053089 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.062806 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.037677 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.040282 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.038200 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9590 %
Double Excitation Contribution : 5.0410 %
||T1||/||T2|| : 4.3402
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 | | 0.839433 |
| 6 5 | 2 1 | 32 | | 0.479225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057371 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.046473 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.052831 |
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.076433 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052184 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.047813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044904
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.5575764630 15.1724273623
2 0.6077253397 16.5370477123
3 1.0633876232 28.9362491789
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.249280467381979
@@ 2 2 -104.199131590743008
@@ 2 3 -103.743469307228935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1541 %
Double Excitation Contribution (+/-): 0.1578 % / 0.6881 %
||T1||/||T2|| : 10.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.647788 |
| 6 5 | 1 1 | 31 | | 0.735511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024045 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.018924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8060 %
Double Excitation Contribution (+/-): 0.2658 % / 0.9282 %
||T1||/||T2|| : 9.0967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.741120 |
| 6 5 | 1 1 | 31 | | -0.634710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027079 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.025568 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7400 %
Double Excitation Contribution (+/-): 0.2609 % / 0.9990 %
||T1||/||T2|| : 8.8525
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 | | -0.264809 |
| 6 5 | 1 1 | 31 | | 0.212412 |
| 6 5 | 2 1 | 32 | | 0.921620 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.026482 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.049509 |
| 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.033150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022450
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.6007232528 16.3465112346
2 0.6483594835 17.6427590106
3 1.1235529569 30.5734311908
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.206133677668987
@@ 3 2 -104.158497446966336
@@ 3 3 -103.683303973515166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4742 %
Double Excitation Contribution : 4.5258 %
||T1||/||T2|| : 4.5930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.964385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.102473 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.062217 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.048869 |
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.042650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4594 %
Double Excitation Contribution : 3.5406 %
||T1||/||T2|| : 5.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.968816 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.059600 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.053089 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.062806 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.038200 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.037677 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.040282 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9590 %
Double Excitation Contribution : 5.0410 %
||T1||/||T2|| : 4.3402
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 | | 0.839433 |
| 7 5 | 2 1 | 32 | | 0.479225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.046473 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.052831 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057371 |
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.076433 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052184 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.047813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044904
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.5575764631 15.1724273632
2 0.6077253398 16.5370477147
3 1.0633876232 28.9362491803
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.249280467351682
@@ 3 2 -104.199131590652286
@@ 3 3 -103.743469307180391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1541 %
Double Excitation Contribution (+/-): 0.1578 % / 0.6881 %
||T1||/||T2|| : 10.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.647788 |
| 7 5 | 1 1 | 31 | | 0.735511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024045 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.018924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8060 %
Double Excitation Contribution (+/-): 0.2658 % / 0.9282 %
||T1||/||T2|| : 9.0967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.741120 |
| 7 5 | 1 1 | 31 | | -0.634710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027079 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.025568 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7400 %
Double Excitation Contribution (+/-): 0.2609 % / 0.9990 %
||T1||/||T2|| : 8.8525
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 | | -0.264809 |
| 7 5 | 1 1 | 31 | | 0.212412 |
| 7 5 | 2 1 | 32 | | 0.921620 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.026482 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.049509 |
| 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.033150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022450
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1092979172 30.1855318283
2 1.1128775640 30.2829389718
3 1.1498942068 31.2902130607
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.697559013223497
@@ 4 2 -103.693979366458947
@@ 4 3 -103.656962723675747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7415 %
Double Excitation Contribution : 4.2585 %
||T1||/||T2|| : 4.7416
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 | | 0.689920 |
| 3 2 | 1 1 | 7 | | 0.689920 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.048048 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.043796 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.048048 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.043796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6893 %
Double Excitation Contribution : 4.3107 %
||T1||/||T2|| : 4.7115
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 | | -0.689883 |
| 3 2 | 1 1 | 7 | | 0.689883 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047914 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.043943 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.047914 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.043943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0615 %
Double Excitation Contribution : 4.9385 %
||T1||/||T2|| : 4.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.969194 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.071200 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.063687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194999
Printed all double excitations greater than 0.044445
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0959198425 29.8214958970
2 1.1140638977 30.3152207547
3 1.1468535441 31.2074724220
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.710937087949773
@@ 4 2 -103.692793032729142
@@ 4 3 -103.660003386293397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6603 %
Double Excitation Contribution (+/-): 0.3517 % / 0.9880 %
||T1||/||T2|| : 8.5815
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 | | 0.689679 |
| 3 2 | 1 1 | 7 | | 0.689679 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024278 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.024278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5346 %
Double Excitation Contribution (+/-): 0.3595 % / 1.1059 %
||T1||/||T2|| : 8.2000
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 | | -0.700091 |
| 3 2 | 1 1 | 7 | | 0.700091 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024634 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.024634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7387 %
Double Excitation Contribution (+/-): 0.2331 % / 1.0281 %
||T1||/||T2|| : 8.8479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.973983 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022461
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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 0.6259026218 17.0316767195
2 0.6539736461 17.7955281478
3 0.7603120781 20.6891440757
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.180954308637766
@@ 5 2 -104.152883284305773
@@ 5 3 -104.046544852362572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6135 %
Double Excitation Contribution : 4.3865 %
||T1||/||T2|| : 4.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.827602 |
| 5 1 | 1 2 | 15 | | 0.498879 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.070588 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.060621 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.069445 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.092354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195564
Printed all double excitations greater than 0.041888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2599 %
Double Excitation Contribution : 4.7401 %
||T1||/||T2|| : 4.4829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.501082 |
| 1 5 | 2 1 | 46 | | 0.277711 |
| 5 1 | 1 2 | 15 | | 0.785320 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063021 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061680 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.085079 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.049664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1196 %
Double Excitation Contribution : 3.8804 %
||T1||/||T2|| : 4.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.934476 |
| 5 1 | 1 2 | 15 | | -0.272926 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.097368 |
| 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.041895 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.049396 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.064228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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 0.5585125493 15.1978995655
2 0.6495974250 17.6764451145
3 0.7457535391 20.2929860790
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.248344381112545
@@ 5 2 -104.157259505389447
@@ 5 3 -104.061103391304670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4146 %
Double Excitation Contribution (+/-): 0.1179 % / 0.4675 %
||T1||/||T2|| : 13.0321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.796946 |
| 5 1 | 1 2 | 15 | | 0.558002 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004956 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004108 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.004684 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003894 |
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003252 |
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.005187 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.004662 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.005982 |
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.004950 |
| 5 1 1 1 | 7 1 2 2 | 21 14 | (-) 762 | -0.003437 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | 0.004201 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 800 | -0.004012 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (+) 801 | 0.003234 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.009295 |
| 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 802 | -0.004012 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.005188 |
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | -0.003087 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | -0.003492 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006211 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005559 |
| 6 1 2 1 | 1 1 1 1 | 29 1 | (-) 29 | -0.003305 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003252 |
| 6 1 2 1 | 8 1 1 1 | 36 1 | (-) 36 | -0.003305 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.014914 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.009410 |
| 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.004714 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.011756 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010491 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003107 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.006334 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004486 |
| 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | 0.003221 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010491 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.003107 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.006334 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.012833 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.005414 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.012153 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003726 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.003160 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007210 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004982 |
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003860 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004495 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003755 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.007217 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006467 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.010801 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003882 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004731 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004495 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.003755 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.007217 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.003160 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007210 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006467 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.010801 |
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003860 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003882 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004731 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004982 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.008524 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.003708 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.008524 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.003708 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008648 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013067 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.008661 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004115 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004632 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003552 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005810 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.003856 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.007350 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006002 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005585 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004550 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | 0.003627 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009965 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003275 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006838 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006709 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.006662 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004142 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003821 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.005501 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.006611 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.009812 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003450 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004916 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003285 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003581 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004262 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.004465 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.008407 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007203 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006607 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003428 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007489 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003638 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003381 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.003668 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004465 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004142 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.005501 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003821 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.006611 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.009812 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003450 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004916 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003285 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003581 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004262 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.008407 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007203 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006607 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003428 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.004465 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007489 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003638 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003381 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.003668 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004465 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.003668 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.003668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6908 %
Double Excitation Contribution (+/-): 0.2633 % / 1.0459 %
||T1||/||T2|| : 8.6825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.580686 |
| 1 5 | 2 1 | 46 | | 0.341406 |
| 5 1 | 1 2 | 15 | | 0.724802 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.038807 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.2090 % / 0.9112 %
||T1||/||T2|| : 9.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.919119 |
| 5 1 | 1 2 | 15 | | -0.351904 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.040021 |
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.023283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021168
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.5859289450 15.9439376409
2 0.6244866773 16.9931469100
3 1.0921466216 29.7188213330
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.220927985470837
@@ 6 2 -104.182370253126876
@@ 6 3 -103.714710308863488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9893 %
Double Excitation Contribution : 4.0107 %
||T1||/||T2|| : 4.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.788928 |
| 6 1 | 1 2 | 9 | | 0.572082 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.051904 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.059516 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048400 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.040713 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.046272 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2192 %
Double Excitation Contribution : 3.7808 %
||T1||/||T2|| : 5.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.582640 |
| 6 1 | 1 2 | 9 | | 0.767497 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.072083 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.041177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5604 %
Double Excitation Contribution : 4.4396 %
||T1||/||T2|| : 4.6394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 2 | 10 | | 0.939009 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.042438 |
| 1 1 5 2 | 7 6 1 1 | 51 20 | 1134 | -0.042613 |
| 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.051833 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.093626 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195510
Printed all double excitations greater than 0.042141
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.5620021275 15.2928558194
2 0.6130820758 16.6828119157
3 1.0583128502 28.7981575819
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.244854802883424
@@ 6 2 -104.193774854667609
@@ 6 3 -103.748544080197476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1019 %
Double Excitation Contribution (+/-): 0.1625 % / 0.7356 %
||T1||/||T2|| : 10.5044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.614824 |
| 6 1 | 1 2 | 9 | | 0.759370 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029495 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.020730 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.020310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8898 %
Double Excitation Contribution (+/-): 0.2118 % / 0.8984 %
||T1||/||T2|| : 9.4377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.775904 |
| 6 1 | 1 2 | 9 | | -0.592581 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022575 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.033559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5407 %
Double Excitation Contribution (+/-): 0.2434 % / 1.2159 %
||T1||/||T2|| : 8.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.232164 |
| 6 1 | 2 2 | 10 | | 0.950442 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.025042 |
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.031457 |
| 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.030101 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.044701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024161
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.5859289450 15.9439376422
2 0.6244866774 16.9931469116
3 1.0921466216 29.7188213348
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.220927985425163
@@ 7 2 -104.182370253069479
@@ 7 3 -103.714710308797663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9893 %
Double Excitation Contribution : 4.0107 %
||T1||/||T2|| : 4.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.788928 |
| 7 1 | 1 2 | 9 | | 0.572082 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.051904 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.059516 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048400 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.040713 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.046272 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2192 %
Double Excitation Contribution : 3.7808 %
||T1||/||T2|| : 5.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.582640 |
| 7 1 | 1 2 | 9 | | 0.767497 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.072083 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.041177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5604 %
Double Excitation Contribution : 4.4396 %
||T1||/||T2|| : 4.6394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 2 | 10 | | 0.939009 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.042438 |
| 5 1 1 3 | 13 9 1 1 | 13 26 | 1438 | -0.042613 |
| 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.051833 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.093626 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195510
Printed all double excitations greater than 0.042141
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.5620021276 15.2928558199
2 0.6130820758 16.6828119176
3 1.0583128503 28.7981575838
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.244854802864324
@@ 7 2 -104.193774854599312
@@ 7 3 -103.748544080128312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1019 %
Double Excitation Contribution (+/-): 0.1625 % / 0.7356 %
||T1||/||T2|| : 10.5044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.614824 |
| 7 1 | 1 2 | 9 | | 0.759370 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029495 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.020730 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.020310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8898 %
Double Excitation Contribution (+/-): 0.2118 % / 0.8984 %
||T1||/||T2|| : 9.4377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.775904 |
| 7 1 | 1 2 | 9 | | -0.592581 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022575 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.033559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5407 %
Double Excitation Contribution (+/-): 0.2434 % / 1.2159 %
||T1||/||T2|| : 8.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.232164 |
| 7 1 | 2 2 | 10 | | 0.950442 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.025042 |
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.031457 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.044701 |
| 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.030101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024161
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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 1.1187291474 30.4421686572
2 1.1226439378 30.5486955235
3 1.1702281969 31.8435290786
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.688127783009691
@@ 8 2 -103.684212992589750
@@ 8 3 -103.636628733546218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3952 %
Double Excitation Contribution : 4.6048 %
||T1||/||T2|| : 4.5515
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 | 15 | | 0.670805 |
| 7 2 | 1 1 | 7 | | 0.670805 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048165 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3436 %
Double Excitation Contribution : 3.6564 %
||T1||/||T2|| : 5.1332
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 | 15 | | -0.675350 |
| 7 2 | 1 1 | 7 | | 0.675350 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.040612 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.039496 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.040612 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.039496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6457 %
Double Excitation Contribution : 4.3543 %
||T1||/||T2|| : 4.6867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.971813 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.047036 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.070784 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.070784 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.047627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041734
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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 1.0977302806 29.8707604256
2 1.1204358205 30.4886095937
3 1.1568566416 31.4796705517
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.709126649778568
@@ 8 2 -103.686421109944533
@@ 8 3 -103.650000288778600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9502 %
Double Excitation Contribution (+/-): 0.2594 % / 0.7904 %
||T1||/||T2|| : 9.7086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.357316 |
| 6 3 | 1 1 | 15 | | 0.628705 |
| 7 2 | 1 1 | 7 | | 0.628705 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004384 |
| 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.004277 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.004680 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.004982 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.006965 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.004680 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008781 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006638 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.004982 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.006965 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.006779 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004982 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005484 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.004517 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008400 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006574 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.004279 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008111 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004363 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006627 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006455 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004905 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007738 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004905 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.013066 |
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004805 |
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.004269 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.013079 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.005281 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005031 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007049 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004403 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.006737 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005529 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004982 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005484 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.004517 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.004279 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008111 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004363 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006627 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006455 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008400 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006574 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007738 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.013066 |
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004805 |
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.004269 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.013079 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.005281 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007049 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.004403 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005031 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.006737 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005529 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004378 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005922 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005054 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005498 |
| 8 1 1 1 | 1 1 2 2 | 4 14 | (-) 4680 | 0.004158 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015016 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007177 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007198 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.014652 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.018575 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010884 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014509 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012730 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005849 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007055 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006900 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009010 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008425 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009917 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004928 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.018396 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.010588 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004760 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.008833 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006791 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005474 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006791 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005474 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004378 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005922 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005054 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005498 |
| 7 2 2 2 | 5 5 1 1 | 11 31 | (-) 5112 | 0.004158 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008781 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012730 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005849 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006638 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007055 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.014652 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.018575 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010884 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014509 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015016 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007177 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007198 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.018396 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006900 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009010 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008425 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009917 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004928 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.010588 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004760 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.008833 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.008456 |
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.004916 |
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.004098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4861 %
Double Excitation Contribution (+/-): 0.3434 % / 1.1705 %
||T1||/||T2|| : 8.0656
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 | 15 | | -0.682243 |
| 7 2 | 1 1 | 7 | | 0.682243 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.025759 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.025759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7409 %
Double Excitation Contribution (+/-): 0.1391 % / 1.1201 %
||T1||/||T2|| : 8.8555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.925210 |
| 6 3 | 1 1 | 15 | | -0.249213 |
| 7 2 | 1 1 | 7 | | -0.249213 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027946 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.027946 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.023067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022442
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -104.8068569304264628
Iter. 1: Coupled cluster CC3 energy : -104.8136902722558688
Iter. 2: Coupled cluster CC3 energy : -104.8138448397473184
Iter. 3: Coupled cluster CC3 energy : -104.8139606333420630
Iter. 4: Coupled cluster CC3 energy : -104.8139726579548210
Iter. 5: Coupled cluster CC3 energy : -104.8139700737465603
Iter. 6: Coupled cluster CC3 energy : -104.8139701489860443
Iter. 7: Coupled cluster CC3 energy : -104.8139702583840318
Iter. 8: Coupled cluster CC3 energy : -104.8139702421405985
Iter. 9: Coupled cluster CC3 energy : -104.8139702424297610
CC3 energy converged to within 0.10D-07 is -104.813970242430
Final 2-norm of the CC vector function: 1.03343358D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5016480920
Total RSTAR energy: -104.8068569304
Total CC3 energy: -104.8139702424
+--------------------------------------------+
! 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: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.765368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6407759230 17.4363998335
2 0.6755726803 18.3832677654
3 0.7631856323 20.7673374642
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.173194319420645
@@ 1 2 -104.138397562128759
@@ 1 3 -104.050784610123983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9240 %
Double Excitation Contribution : 5.0760 %
||T1||/||T2|| : 4.3244
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 | | 0.928643 |
| 5 5 | 1 1 | 41 | | -0.205274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.093287 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050656 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047398 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5500 %
Double Excitation Contribution : 4.4500 %
||T1||/||T2|| : 4.6338
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 | | 0.221998 |
| 5 5 | 1 1 | 41 | | 0.935186 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.103116 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048714 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079370 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8950 %
Double Excitation Contribution : 6.1050 %
||T1||/||T2|| : 3.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.935116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.124454 |
| 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.056423 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.076178 |
| 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.051608 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.193799
Printed all double excitations greater than 0.049417
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= 0.763186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640773 17.436311
2 0.675570 18.383189
3 0.763184 20.767298
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.050786072969430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9239 %
Double Excitation Contribution : 5.0761 %
||T1||/||T2|| : 4.3244
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 | | 0.928647 |
| 5 5 | 1 1 | 41 | | -0.205254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.093288 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050659 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047398 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5500 %
Double Excitation Contribution : 4.4500 %
||T1||/||T2|| : 4.6338
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 | | 0.221996 |
| 5 5 | 1 1 | 41 | | 0.935187 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.103115 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048714 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079370 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8950 %
Double Excitation Contribution : 6.1050 %
||T1||/||T2|| : 3.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.935114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.124454 |
| 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.056423 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.076177 |
| 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.051608 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.193799
Printed all double excitations greater than 0.049417
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= 0.675570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640795 17.436916
2 0.675518 18.381772
Converged root to diff. 0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.138452545406366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9564 %
Double Excitation Contribution : 5.0436 %
||T1||/||T2|| : 4.3390
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 | | 0.928952 |
| 5 5 | 1 1 | 41 | | -0.204667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.092749 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050414 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047284 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.194891
Printed all double excitations greater than 0.044916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5738 %
Double Excitation Contribution : 4.4262 %
||T1||/||T2|| : 4.6468
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 | | 0.222132 |
| 5 5 | 1 1 | 41 | | 0.935283 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.102628 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048520 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079071 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.042077
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640802 17.437120
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.173167868388930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9684 %
Double Excitation Contribution : 5.0316 %
||T1||/||T2|| : 4.3445
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 | | 0.929018 |
| 5 5 | 1 1 | 41 | | -0.204634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.092548 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050310 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047241 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.194904
Printed all double excitations greater than 0.044862
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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= 0.743228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5565395693 15.1442120481
2 0.6455631040 17.5666656541
3 0.7422200644 20.1968353413
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.257430673137748
@@ 1 2 -104.168407138453247
@@ 1 3 -104.071750178007676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1608 %
Double Excitation Contribution (+/-): 0.2968 % / 0.5424 %
||T1||/||T2|| : 10.8699
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 | | 0.798678 |
| 5 5 | 1 1 | 41 | | 0.553638 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3839 %
Double Excitation Contribution (+/-): 0.3703 % / 1.2457 %
||T1||/||T2|| : 7.8025
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 | | -0.560428 |
| 1 1 | 2 2 | 15 | | 0.340469 |
| 5 5 | 1 1 | 41 | | 0.738321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.032076 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051745 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2679 %
Double Excitation Contribution (+/-): 0.3794 % / 1.3526 %
||T1||/||T2|| : 7.5322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.912313 |
| 5 5 | 1 1 | 41 | | -0.356302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.042626 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.051273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026322
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= 0.742220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556538 15.144169
2 0.645561 17.566602
3 0.742218 20.196770
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.071752593937873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1607 %
Double Excitation Contribution (+/-): 0.2968 % / 0.5424 %
||T1||/||T2|| : 10.8699
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 | | 0.798680 |
| 5 5 | 1 1 | 41 | | 0.553635 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3839 %
Double Excitation Contribution (+/-): 0.3703 % / 1.2457 %
||T1||/||T2|| : 7.8025
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 | | -0.560424 |
| 1 1 | 2 2 | 15 | | 0.340473 |
| 5 5 | 1 1 | 41 | | 0.738322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.032077 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051745 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2679 %
Double Excitation Contribution (+/-): 0.3794 % / 1.3526 %
||T1||/||T2|| : 7.5322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.912313 |
| 5 5 | 1 1 | 41 | | -0.356303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.042626 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.051273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026322
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.645561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556487 15.142794
2 0.645550 17.566318
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.168419920060487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1656 %
Double Excitation Contribution (+/-): 0.2944 % / 0.5400 %
||T1||/||T2|| : 10.9014
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 | | 0.798556 |
| 5 5 | 1 1 | 41 | | 0.553848 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3953 %
Double Excitation Contribution (+/-): 0.3677 % / 1.2370 %
||T1||/||T2|| : 7.8304
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 | | -0.560837 |
| 1 1 | 2 2 | 15 | | 0.340504 |
| 5 5 | 1 1 | 41 | | 0.738073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031897 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051438 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025336
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556445 15.141636
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.257525354985432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1696 %
Double Excitation Contribution (+/-): 0.2924 % / 0.5380 %
||T1||/||T2|| : 10.9281
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 | | 0.798584 |
| 5 5 | 1 1 | 41 | | 0.553855 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018225
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 1.123553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5997450394 16.3198926940
2 0.6489711013 17.6594019797
3 1.1209227064 30.5018584345
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.214225203070910
@@ 2 2 -104.164999141091130
@@ 2 3 -103.693047535994495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0848 %
Double Excitation Contribution : 5.9152 %
||T1||/||T2|| : 3.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.958903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 |
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.050999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193995
Printed all double excitations greater than 0.048642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6374 %
Double Excitation Contribution : 4.3626 %
||T1||/||T2|| : 4.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964818 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.069014 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057727 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075321 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043976 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044283 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042229 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5869 %
Double Excitation Contribution : 7.4131 %
||T1||/||T2|| : 3.5341
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 | | 0.810414 |
| 6 5 | 2 1 | 32 | | 0.504389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.067583 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.062250 |
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.119285 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.068090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054454
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= 1.120923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599742 16.319821
2 0.648969 17.659335
3 1.120923 30.501855
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 -103.693047665036332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0848 %
Double Excitation Contribution : 5.9152 %
||T1||/||T2|| : 3.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.958901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 |
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.050999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193995
Printed all double excitations greater than 0.048642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6374 %
Double Excitation Contribution : 4.3626 %
||T1||/||T2|| : 4.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964818 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.069014 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057727 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075320 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043976 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044283 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042229 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5869 %
Double Excitation Contribution : 7.4131 %
||T1||/||T2|| : 3.5341
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 | | 0.810414 |
| 6 5 | 2 1 | 32 | | 0.504390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.067583 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.062250 |
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.119285 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.068090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054454
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= 0.648969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599683 16.318210
2 0.648758 17.653591
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= 0.648758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599683 16.318206
2 0.648757 17.653588
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.165212806529681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3134 %
Double Excitation Contribution : 5.6866 %
||T1||/||T2|| : 4.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.959577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122487 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073426 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053947 |
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.049695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7603 %
Double Excitation Contribution : 4.2397 %
||T1||/||T2|| : 4.7525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.965325 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.067432 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057127 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.073123 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043170 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.043887 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.041822 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041181
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599680 16.318113
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.214290621557140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3325 %
Double Excitation Contribution : 5.6675 %
||T1||/||T2|| : 4.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.959672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122147 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073229 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053873 |
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.049575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194250
Printed all double excitations greater than 0.047613
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 1.063388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5591449921 15.2151092090
2 0.6073994335 16.5281793532
3 1.0605741364 28.8596903085
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.254825250333056
@@ 2 2 -104.206570808954666
@@ 2 3 -103.753396106037215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.2041 % / 0.8507 %
||T1||/||T2|| : 9.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.655590 |
| 6 5 | 1 1 | 31 | | 0.727252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029485 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023022 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.3429 % / 1.1992 %
||T1||/||T2|| : 7.9904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.730496 |
| 6 5 | 1 1 | 31 | | -0.643410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033386 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031120 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8775 %
Double Excitation Contribution (+/-): 0.4836 % / 1.6389 %
||T1||/||T2|| : 6.7908
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 | | -0.252420 |
| 6 5 | 1 1 | 31 | | 0.212539 |
| 6 5 | 2 1 | 32 | | 0.920689 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046176 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077025 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.035539 |
| 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029138
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= 1.060574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559139 15.214940
2 0.607392 16.527983
3 1.060572 28.859628
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.753398399890315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.2041 % / 0.8507 %
||T1||/||T2|| : 9.6852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.655616 |
| 6 5 | 1 1 | 31 | | 0.727230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029487 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023023 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.3429 % / 1.1992 %
||T1||/||T2|| : 7.9905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.730466 |
| 6 5 | 1 1 | 31 | | -0.643444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033385 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031119 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8775 %
Double Excitation Contribution (+/-): 0.4836 % / 1.6388 %
||T1||/||T2|| : 6.7908
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 | | -0.252420 |
| 6 5 | 1 1 | 31 | | 0.212524 |
| 6 5 | 2 1 | 32 | | 0.920692 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046175 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077024 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.035540 |
| 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
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= 0.607392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558826 15.206421
2 0.607359 16.527090
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.206610838016573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9761 %
Double Excitation Contribution (+/-): 0.1968 % / 0.8271 %
||T1||/||T2|| : 9.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.655002 |
| 6 5 | 1 1 | 31 | | 0.728020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028613 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022334 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5106 %
Double Excitation Contribution (+/-): 0.3315 % / 1.1580 %
||T1||/||T2|| : 8.1326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.731069 |
| 6 5 | 1 1 | 31 | | -0.643265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032304 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030139 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.036761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024409
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558798 15.205679
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.255171791888401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9783 %
Double Excitation Contribution (+/-): 0.1963 % / 0.8254 %
||T1||/||T2|| : 9.8427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.655043 |
| 6 5 | 1 1 | 31 | | 0.728005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028558 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022296 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020215
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 1.123553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5997450393 16.3198926935
2 0.6489711013 17.6594019794
3 1.1209227064 30.5018584346
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.214225203088731
@@ 3 2 -104.164999141103493
@@ 3 3 -103.693047535989891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0848 %
Double Excitation Contribution : 5.9152 %
||T1||/||T2|| : 3.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.958903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 |
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.050999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193995
Printed all double excitations greater than 0.048642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6374 %
Double Excitation Contribution : 4.3626 %
||T1||/||T2|| : 4.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964818 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.069014 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057727 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075321 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042229 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043976 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044283 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5869 %
Double Excitation Contribution : 7.4131 %
||T1||/||T2|| : 3.5341
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 | | 0.810414 |
| 7 5 | 2 1 | 32 | | 0.504389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.062250 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.067583 |
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.119285 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.068090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054454
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= 1.120923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599742 16.319821
2 0.648969 17.659335
3 1.120923 30.501855
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 -103.693047665031742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0848 %
Double Excitation Contribution : 5.9152 %
||T1||/||T2|| : 3.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.958901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 |
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.050999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193995
Printed all double excitations greater than 0.048642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6374 %
Double Excitation Contribution : 4.3626 %
||T1||/||T2|| : 4.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964818 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.069014 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057727 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075320 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042229 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043976 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044283 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5869 %
Double Excitation Contribution : 7.4131 %
||T1||/||T2|| : 3.5341
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 | | 0.810414 |
| 7 5 | 2 1 | 32 | | 0.504390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.062250 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.067583 |
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.119285 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.068090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054454
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= 0.648969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599683 16.318210
2 0.648758 17.653591
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= 0.648758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599683 16.318206
2 0.648757 17.653588
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.165212806533248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3134 %
Double Excitation Contribution : 5.6866 %
||T1||/||T2|| : 4.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.959577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122487 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073426 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053947 |
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.049695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7603 %
Double Excitation Contribution : 4.2397 %
||T1||/||T2|| : 4.7525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.965325 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.067432 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057127 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.073123 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.041822 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043170 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.043887 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041181
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599680 16.318113
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.214290621557780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3325 %
Double Excitation Contribution : 5.6675 %
||T1||/||T2|| : 4.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.959672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122147 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073229 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053873 |
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.049575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194250
Printed all double excitations greater than 0.047613
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 1.063388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5591449921 15.2151092089
2 0.6073994335 16.5281793528
3 1.0605741364 28.8596903091
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.254825250336083
@@ 3 2 -104.206570808970710
@@ 3 3 -103.753396106017718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.2041 % / 0.8507 %
||T1||/||T2|| : 9.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.655590 |
| 7 5 | 1 1 | 31 | | 0.727252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029485 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023022 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.3429 % / 1.1992 %
||T1||/||T2|| : 7.9904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.730496 |
| 7 5 | 1 1 | 31 | | -0.643410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033386 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031120 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8775 %
Double Excitation Contribution (+/-): 0.4836 % / 1.6389 %
||T1||/||T2|| : 6.7908
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 | | -0.252420 |
| 7 5 | 1 1 | 31 | | 0.212539 |
| 7 5 | 2 1 | 32 | | 0.920689 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046176 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077025 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.035539 |
| 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029138
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= 1.060574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559139 15.214940
2 0.607392 16.527983
3 1.060572 28.859628
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.753398399870846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.2041 % / 0.8507 %
||T1||/||T2|| : 9.6852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.655616 |
| 7 5 | 1 1 | 31 | | 0.727230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029487 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023023 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.3429 % / 1.1992 %
||T1||/||T2|| : 7.9905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.730466 |
| 7 5 | 1 1 | 31 | | -0.643444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033385 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031119 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8775 %
Double Excitation Contribution (+/-): 0.4836 % / 1.6388 %
||T1||/||T2|| : 6.7908
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 | | -0.252420 |
| 7 5 | 1 1 | 31 | | 0.212524 |
| 7 5 | 2 1 | 32 | | 0.920692 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046175 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077024 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.035540 |
| 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
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= 0.607392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558826 15.206421
2 0.607359 16.527090
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.206610838019600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9761 %
Double Excitation Contribution (+/-): 0.1968 % / 0.8271 %
||T1||/||T2|| : 9.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.655002 |
| 7 5 | 1 1 | 31 | | 0.728020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028613 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022334 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5106 %
Double Excitation Contribution (+/-): 0.3315 % / 1.1580 %
||T1||/||T2|| : 8.1326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.731069 |
| 7 5 | 1 1 | 31 | | -0.643265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032304 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030139 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.036761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024409
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558798 15.205679
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.255171791887363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9783 %
Double Excitation Contribution (+/-): 0.1963 % / 0.8254 %
||T1||/||T2|| : 9.8427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.655043 |
| 7 5 | 1 1 | 31 | | 0.728005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028558 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022296 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020215
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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= 1.149894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1074913886 30.1363736844
2 1.1113063259 30.2401834088
3 1.1459316997 31.1823877586
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.706478853831271
@@ 4 2 -103.702663916538839
@@ 4 3 -103.668038542741684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2815 %
Double Excitation Contribution : 5.7185 %
||T1||/||T2|| : 4.0604
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 | | 0.684586 |
| 3 2 | 1 1 | 7 | | 0.684586 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060231 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053921 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060231 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1767 %
Double Excitation Contribution : 5.8233 %
||T1||/||T2|| : 4.0215
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 | | -0.684396 |
| 3 2 | 1 1 | 7 | | 0.684396 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059943 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053974 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059943 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2487 %
Double Excitation Contribution : 9.7513 %
||T1||/||T2|| : 3.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.944681 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.065270 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.065270 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.107100 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.081154 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.142853 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.067472 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.067472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062454
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= 1.145932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.107487 30.136242
2 1.111306 30.240179
3 1.145937 31.182540
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.668032948925358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2815 %
Double Excitation Contribution : 5.7185 %
||T1||/||T2|| : 4.0604
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 | | 0.684586 |
| 3 2 | 1 1 | 7 | | 0.684586 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060231 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053921 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060231 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1784 %
Double Excitation Contribution : 5.8216 %
||T1||/||T2|| : 4.0221
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 | | -0.684402 |
| 3 2 | 1 1 | 7 | | 0.684402 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059926 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053961 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059926 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194091
Printed all double excitations greater than 0.048256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2487 %
Double Excitation Contribution : 9.7513 %
||T1||/||T2|| : 3.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.944681 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.065270 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.065270 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.107100 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.081154 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.142853 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.067472 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.067472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062454
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= 1.111306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.107495 30.136465
2 1.111305 30.240150
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.702665128935550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3034 %
Double Excitation Contribution : 5.6966 %
||T1||/||T2|| : 4.0687
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 | | 0.684665 |
| 3 2 | 1 1 | 7 | | 0.684665 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060031 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053747 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060031 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194220
Printed all double excitations greater than 0.047735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2004 %
Double Excitation Contribution : 5.7996 %
||T1||/||T2|| : 4.0302
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 | | -0.684482 |
| 3 2 | 1 1 | 7 | | 0.684482 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059754 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053813 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059754 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048165
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.107495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.107492 30.136401
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.706477845395412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3051 %
Double Excitation Contribution : 5.6949 %
||T1||/||T2|| : 4.0693
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 | | 0.684672 |
| 3 2 | 1 1 | 7 | | 0.684672 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060023 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053744 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060023 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047728
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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= 1.146854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0948472621 29.7923095016
2 1.1122533892 30.2659543117
3 1.1453817741 31.1674235208
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.719122980280744
@@ 4 2 -103.701716853252080
@@ 4 3 -103.668588468378175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1290 %
Double Excitation Contribution (+/-): 0.5233 % / 1.3476 %
||T1||/||T2|| : 7.2422
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 | | 0.687658 |
| 3 2 | 1 1 | 7 | | 0.687658 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030351 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.5191 % / 1.5519 %
||T1||/||T2|| : 6.8765
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 | | -0.697919 |
| 3 2 | 1 1 | 7 | | 0.697919 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.031050 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.031050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9842 %
Double Excitation Contribution (+/-): 0.4054 % / 1.6104 %
||T1||/||T2|| : 6.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.970197 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | (+) 297 | -0.029649 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.041498 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (+) 1148 | -0.029649 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.041498 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.038002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028395
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= 1.145382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.094843 29.792182
2 1.112249 30.265825
3 1.145380 31.167370
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.668590438761669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1290 %
Double Excitation Contribution (+/-): 0.5233 % / 1.3476 %
||T1||/||T2|| : 7.2422
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 | | 0.687660 |
| 3 2 | 1 1 | 7 | | 0.687660 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030351 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9290 %
Double Excitation Contribution (+/-): 0.5191 % / 1.5519 %
||T1||/||T2|| : 6.8765
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 | | -0.697919 |
| 3 2 | 1 1 | 7 | | 0.697919 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.031050 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.031050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9842 %
Double Excitation Contribution (+/-): 0.4054 % / 1.6104 %
||T1||/||T2|| : 6.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.970199 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | (+) 297 | -0.029649 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.041498 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (+) 1148 | -0.029649 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.041498 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.038002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028395
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= 1.112249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.094837 29.792037
2 1.112254 30.265977
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.701716020728711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1360 %
Double Excitation Contribution (+/-): 0.5209 % / 1.3431 %
||T1||/||T2|| : 7.2559
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 | | 0.687686 |
| 3 2 | 1 1 | 7 | | 0.687686 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030262 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9370 %
Double Excitation Contribution (+/-): 0.5167 % / 1.5463 %
||T1||/||T2|| : 6.8900
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 | | -0.697947 |
| 3 2 | 1 1 | 7 | | 0.697947 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030956 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.030956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028726
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.094837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.094839 29.792096
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.719130827315510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1391 %
Double Excitation Contribution (+/-): 0.5199 % / 1.3410 %
||T1||/||T2|| : 7.2621
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 | | 0.687700 |
| 3 2 | 1 1 | 7 | | 0.687700 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030228 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027283
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.760312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6247912231 17.0014340234
2 0.6523940113 17.7525440964
3 0.7600580657 20.6822320464
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.189179019306678
@@ 5 2 -104.161576231179026
@@ 5 3 -104.053912176775370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7550 %
Double Excitation Contribution : 5.2450 %
||T1||/||T2|| : 4.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.815273 |
| 5 1 | 1 2 | 15 | | 0.509679 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081508 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069095 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073632 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution : 6.0005 %
||T1||/||T2|| : 3.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.524787 |
| 1 5 | 2 1 | 46 | | 0.264074 |
| 5 1 | 1 2 | 15 | | 0.766395 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073054 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069470 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.097037 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2691 %
Double Excitation Contribution : 4.7309 %
||T1||/||T2|| : 4.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.933754 |
| 5 1 | 1 2 | 15 | | -0.261011 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.109237 |
| 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.045102 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055648 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.074940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043501
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= 0.760058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624791 17.001434
2 0.652394 17.752541
3 0.760058 20.682229
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -104.053912299846232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7550 %
Double Excitation Contribution : 5.2450 %
||T1||/||T2|| : 4.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.815273 |
| 5 1 | 1 2 | 15 | | 0.509679 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081508 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069095 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073632 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution : 6.0005 %
||T1||/||T2|| : 3.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.524787 |
| 1 5 | 2 1 | 46 | | 0.264075 |
| 5 1 | 1 2 | 15 | | 0.766396 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073054 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069470 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.097037 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2691 %
Double Excitation Contribution : 4.7309 %
||T1||/||T2|| : 4.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.933754 |
| 5 1 | 1 2 | 15 | | -0.261011 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.109237 |
| 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.045102 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055648 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.074940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043501
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= 0.652394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624810 17.001936
2 0.652421 17.753287
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.161548946113527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7844 %
Double Excitation Contribution : 5.2156 %
||T1||/||T2|| : 4.2630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.815521 |
| 5 1 | 1 2 | 15 | | 0.509605 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081147 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068813 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073489 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0455 %
Double Excitation Contribution : 5.9545 %
||T1||/||T2|| : 3.9742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.524392 |
| 1 5 | 2 1 | 46 | | 0.264309 |
| 5 1 | 1 2 | 15 | | 0.766883 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.072621 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069186 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.096542 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048804
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624817 17.002135
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -104.189153243410658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7908 %
Double Excitation Contribution : 5.2092 %
||T1||/||T2|| : 4.2658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.815539 |
| 5 1 | 1 2 | 15 | | 0.509645 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081064 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068756 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073462 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045647
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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= 0.745754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5595901541 15.2272226837
2 0.6491358316 17.6638845194
3 0.7456890311 20.2912307262
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.254380088317149
@@ 5 2 -104.164834410782532
@@ 5 3 -104.068281211338032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.1416 % / 0.5626 %
||T1||/||T2|| : 11.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.796027 |
| 5 1 | 1 2 | 15 | | 0.558404 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3217 %
Double Excitation Contribution (+/-): 0.3379 % / 1.3404 %
||T1||/||T2|| : 7.6540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.583842 |
| 1 5 | 2 1 | 46 | | 0.329830 |
| 5 1 | 1 2 | 15 | | 0.725061 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.047188 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.034061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6117 %
Double Excitation Contribution (+/-): 0.2527 % / 1.1356 %
||T1||/||T2|| : 8.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.925141 |
| 5 1 | 1 2 | 15 | | -0.333850 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.024021 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.046502 |
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023565
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= 0.745689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559590 15.227220
2 0.649136 17.663880
3 0.745689 20.291228
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -104.068281323744102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.1416 % / 0.5626 %
||T1||/||T2|| : 11.8751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.796027 |
| 5 1 | 1 2 | 15 | | 0.558404 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3217 %
Double Excitation Contribution (+/-): 0.3379 % / 1.3404 %
||T1||/||T2|| : 7.6540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.583843 |
| 1 5 | 2 1 | 46 | | 0.329830 |
| 5 1 | 1 2 | 15 | | 0.725061 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.047188 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.034061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6117 %
Double Excitation Contribution (+/-): 0.2527 % / 1.1356 %
||T1||/||T2|| : 8.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.925142 |
| 5 1 | 1 2 | 15 | | -0.333849 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.024021 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.046502 |
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023565
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= 0.649136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559542 15.225919
2 0.649124 17.663549
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.164846724821388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2994 %
Double Excitation Contribution (+/-): 0.1409 % / 0.5597 %
||T1||/||T2|| : 11.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.795956 |
| 5 1 | 1 2 | 15 | | 0.558543 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3333 %
Double Excitation Contribution (+/-): 0.3357 % / 1.3310 %
||T1||/||T2|| : 7.6811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.583951 |
| 1 5 | 2 1 | 46 | | 0.329843 |
| 5 1 | 1 2 | 15 | | 0.725049 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.046900 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.033918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025820
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559504 15.224879
Converged root to diff. 0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -104.254466200085020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3025 %
Double Excitation Contribution (+/-): 0.1403 % / 0.5572 %
||T1||/||T2|| : 11.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.795925 |
| 5 1 | 1 2 | 15 | | 0.558617 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016703
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 1.092147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5862239542 15.9519652507
2 0.6240630179 16.9816185499
3 1.0881248938 29.6093845537
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.227746288232836
@@ 6 2 -104.189907224579613
@@ 6 3 -103.725845348625214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0685 %
Double Excitation Contribution : 4.9315 %
||T1||/||T2|| : 4.3906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.775708 |
| 6 1 | 1 2 | 9 | | 0.581740 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058582 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065801 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060219 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049642 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050852 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1126 %
Double Excitation Contribution : 4.8874 %
||T1||/||T2|| : 4.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.594314 |
| 6 1 | 1 2 | 9 | | 0.752034 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088978 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.051229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0360 %
Double Excitation Contribution : 6.9640 %
||T1||/||T2|| : 3.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 2 | 10 | | 0.928536 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056436 |
| 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.063720 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.145584 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192910
Printed all double excitations greater than 0.052779
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.088125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586221 15.951886
2 0.624061 16.981551
3 1.088132 29.609586
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -103.725837956876745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0689 %
Double Excitation Contribution : 4.9311 %
||T1||/||T2|| : 4.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.775710 |
| 6 1 | 1 2 | 9 | | 0.581741 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058583 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065804 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060198 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049630 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050850 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1137 %
Double Excitation Contribution : 4.8863 %
||T1||/||T2|| : 4.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.594324 |
| 6 1 | 1 2 | 9 | | 0.752033 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088946 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.051210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0404 %
Double Excitation Contribution : 6.9596 %
||T1||/||T2|| : 3.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 2 | 10 | | 0.928553 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056417 |
| 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.063714 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.145500 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052762
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= 0.624061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586077 15.947978
2 0.624004 16.980009
Converged root to diff. 0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -104.189966388825994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2041 %
Double Excitation Contribution : 4.7959 %
||T1||/||T2|| : 4.4555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.776575 |
| 6 1 | 1 2 | 9 | | 0.581747 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.057619 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065042 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.058373 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048182 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050017 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.068821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2860 %
Double Excitation Contribution : 4.7140 %
||T1||/||T2|| : 4.4959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.594299 |
| 6 1 | 1 2 | 9 | | 0.753127 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.086035 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043424
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586071 15.947798
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -104.227899442565757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2123 %
Double Excitation Contribution : 4.7877 %
||T1||/||T2|| : 4.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.776589 |
| 6 1 | 1 2 | 9 | | 0.581799 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.057560 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.064993 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.058276 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048112 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.049976 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.068735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043762
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.058313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5630594491 15.3216270035
2 0.6132199169 16.6865627633
3 1.0541884636 28.6859273141
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.250910793292960
@@ 6 2 -104.200750325555205
@@ 6 3 -103.759781778779995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8709 %
Double Excitation Contribution (+/-): 0.2075 % / 0.9216 %
||T1||/||T2|| : 9.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.608059 |
| 6 1 | 1 2 | 9 | | 0.762899 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.036600 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.025393 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.023369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5935 %
Double Excitation Contribution (+/-): 0.2670 % / 1.1395 %
||T1||/||T2|| : 8.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.787433 |
| 6 1 | 1 2 | 9 | | -0.575882 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025560 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.024613 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.023756 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7043 %
Double Excitation Contribution (+/-): 0.3536 % / 1.9421 %
||T1||/||T2|| : 6.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.224610 |
| 6 1 | 2 2 | 10 | | 0.947814 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 |
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 |
| 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.034561 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.069852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030303
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563050 15.321364
2 0.613211 16.686307
3 1.054182 28.685762
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -103.759787865900847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8709 %
Double Excitation Contribution (+/-): 0.2075 % / 0.9216 %
||T1||/||T2|| : 9.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.608014 |
| 6 1 | 1 2 | 9 | | 0.762934 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.036602 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.025394 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.023367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5935 %
Double Excitation Contribution (+/-): 0.2670 % / 1.1395 %
||T1||/||T2|| : 8.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.787453 |
| 6 1 | 1 2 | 9 | | -0.575859 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025559 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.024612 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.023756 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7043 %
Double Excitation Contribution (+/-): 0.3536 % / 1.9421 %
||T1||/||T2|| : 6.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.224589 |
| 6 1 | 2 2 | 10 | | 0.947819 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 |
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 |
| 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.034561 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.069852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030303
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= 0.613211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562796 15.314453
2 0.613131 16.684151
Converged root to diff. 0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -104.200838944558086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9045 %
Double Excitation Contribution (+/-): 0.2009 % / 0.8946 %
||T1||/||T2|| : 9.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.607848 |
| 6 1 | 1 2 | 9 | | 0.763295 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.035507 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.024637 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.022832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6361 %
Double Excitation Contribution (+/-): 0.2592 % / 1.1048 %
||T1||/||T2|| : 8.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.786153 |
| 6 1 | 1 2 | 9 | | -0.577868 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025164 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.023863 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.039574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023358
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562769 15.313715
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -104.251201551403568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9071 %
Double Excitation Contribution (+/-): 0.2003 % / 0.8926 %
||T1||/||T2|| : 9.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.607816 |
| 6 1 | 1 2 | 9 | | 0.763344 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.035429 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.024589 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.022798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020909
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 1.092147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5862239542 15.9519652506
2 0.6240630178 16.9816185497
3 1.0881248938 29.6093845543
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.227746288236744
@@ 7 2 -104.189907224590030
@@ 7 3 -103.725845348606455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0685 %
Double Excitation Contribution : 4.9315 %
||T1||/||T2|| : 4.3906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.775708 |
| 7 1 | 1 2 | 9 | | 0.581740 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058582 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065801 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060219 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049642 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050852 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1126 %
Double Excitation Contribution : 4.8874 %
||T1||/||T2|| : 4.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.594314 |
| 7 1 | 1 2 | 9 | | 0.752034 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088978 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.051229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0360 %
Double Excitation Contribution : 6.9640 %
||T1||/||T2|| : 3.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 2 | 10 | | 0.928536 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056436 |
| 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.063720 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.145584 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192910
Printed all double excitations greater than 0.052779
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.088125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586221 15.951886
2 0.624061 16.981551
3 1.088132 29.609586
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -103.725837956857902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0689 %
Double Excitation Contribution : 4.9311 %
||T1||/||T2|| : 4.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.775710 |
| 7 1 | 1 2 | 9 | | 0.581741 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058583 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065804 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060198 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049630 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050850 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1137 %
Double Excitation Contribution : 4.8863 %
||T1||/||T2|| : 4.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.594324 |
| 7 1 | 1 2 | 9 | | 0.752033 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088946 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.051210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0404 %
Double Excitation Contribution : 6.9596 %
||T1||/||T2|| : 3.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 2 | 10 | | 0.928553 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056417 |
| 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.063714 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.145500 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052762
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= 0.624061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586077 15.947978
2 0.624004 16.980009
Converged root to diff. 0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -104.189966388828182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2041 %
Double Excitation Contribution : 4.7959 %
||T1||/||T2|| : 4.4555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.776575 |
| 7 1 | 1 2 | 9 | | 0.581747 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.057619 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065042 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.058373 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048182 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050017 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.068821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2860 %
Double Excitation Contribution : 4.7140 %
||T1||/||T2|| : 4.4959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.594299 |
| 7 1 | 1 2 | 9 | | 0.753127 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.086035 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043424
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586071 15.947798
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -104.227899442563839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2123 %
Double Excitation Contribution : 4.7877 %
||T1||/||T2|| : 4.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.776589 |
| 7 1 | 1 2 | 9 | | 0.581799 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.057560 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.064993 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.058276 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048112 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.049976 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.068735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043762
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.058313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5630594491 15.3216270034
2 0.6132199169 16.6865627630
3 1.0541884637 28.6859273146
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.250910793295375
@@ 7 2 -104.200750325565451
@@ 7 3 -103.759781778762076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8709 %
Double Excitation Contribution (+/-): 0.2075 % / 0.9216 %
||T1||/||T2|| : 9.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.608059 |
| 7 1 | 1 2 | 9 | | 0.762899 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.036600 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.025393 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.023369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5935 %
Double Excitation Contribution (+/-): 0.2670 % / 1.1395 %
||T1||/||T2|| : 8.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.787433 |
| 7 1 | 1 2 | 9 | | -0.575882 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025560 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.024613 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.023756 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7043 %
Double Excitation Contribution (+/-): 0.3536 % / 1.9421 %
||T1||/||T2|| : 6.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.224610 |
| 7 1 | 2 2 | 10 | | 0.947814 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 |
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.069852 |
| 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.034561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030303
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563050 15.321364
2 0.613211 16.686307
3 1.054182 28.685762
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -103.759787865883013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8709 %
Double Excitation Contribution (+/-): 0.2075 % / 0.9216 %
||T1||/||T2|| : 9.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.608014 |
| 7 1 | 1 2 | 9 | | 0.762934 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.036602 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.025394 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.023367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5935 %
Double Excitation Contribution (+/-): 0.2670 % / 1.1395 %
||T1||/||T2|| : 8.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.787453 |
| 7 1 | 1 2 | 9 | | -0.575859 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025559 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.024612 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.023756 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7043 %
Double Excitation Contribution (+/-): 0.3536 % / 1.9421 %
||T1||/||T2|| : 6.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.224589 |
| 7 1 | 2 2 | 10 | | 0.947819 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 |
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.069852 |
| 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.034561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030303
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= 0.613211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562796 15.314453
2 0.613131 16.684151
Converged root to diff. 0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -104.200838944559464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9045 %
Double Excitation Contribution (+/-): 0.2009 % / 0.8946 %
||T1||/||T2|| : 9.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.607848 |
| 7 1 | 1 2 | 9 | | 0.763295 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.035507 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.024637 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.022832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6361 %
Double Excitation Contribution (+/-): 0.2592 % / 1.1048 %
||T1||/||T2|| : 8.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.786153 |
| 7 1 | 1 2 | 9 | | -0.577868 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025164 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.023863 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.039574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023358
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562769 15.313715
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -104.251201551403810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9071 %
Double Excitation Contribution (+/-): 0.2003 % / 0.8926 %
||T1||/||T2|| : 9.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.607816 |
| 7 1 | 1 2 | 9 | | 0.763344 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.035429 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.024589 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.022798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020909
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.170228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1168697278 30.3915712748
2 1.1215263134 30.5182834160
3 1.1679535321 31.7816323006
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.697100514659567
@@ 8 2 -103.692443929012455
@@ 8 3 -103.646016710357586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6053 %
Double Excitation Contribution : 6.3947 %
||T1||/||T2|| : 3.8260
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 | 15 | | 0.663138 |
| 7 2 | 1 1 | 7 | | 0.663138 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068461 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068461 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051850 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.193500
Printed all double excitations greater than 0.050575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2101 %
Double Excitation Contribution : 4.7899 %
||T1||/||T2|| : 4.4584
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 | 15 | | -0.671470 |
| 7 2 | 1 1 | 7 | | 0.671470 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051898 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049558 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051898 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0719 %
Double Excitation Contribution : 7.9281 %
||T1||/||T2|| : 3.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.950097 |
+-----------------------------------------------------------------------------+
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.126393 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.126393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191908
Printed all double excitations greater than 0.056314
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.116867 30.391508
2 1.121523 30.518187
3 1.167957 31.781716
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.646013634825252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6054 %
Double Excitation Contribution : 6.3946 %
||T1||/||T2|| : 3.8260
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 | 15 | | 0.663141 |
| 7 2 | 1 1 | 7 | | 0.663141 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068460 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068460 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051851 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.193500
Printed all double excitations greater than 0.050575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2101 %
Double Excitation Contribution : 4.7899 %
||T1||/||T2|| : 4.4584
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 | 15 | | -0.671470 |
| 7 2 | 1 1 | 7 | | 0.671470 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051898 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049558 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051898 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0718 %
Double Excitation Contribution : 7.9282 %
||T1||/||T2|| : 3.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.950101 |
+-----------------------------------------------------------------------------+
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.126394 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.126394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191908
Printed all double excitations greater than 0.056314
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= 1.121523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.116876 30.391740
2 1.121512 30.517905
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.692457832733879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6411 %
Double Excitation Contribution : 6.3589 %
||T1||/||T2|| : 3.8375
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 | 15 | | 0.663269 |
| 7 2 | 1 1 | 7 | | 0.663269 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068011 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068011 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051630 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.193537
Printed all double excitations greater than 0.050434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2316 %
Double Excitation Contribution : 4.7684 %
||T1||/||T2|| : 4.4689
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 | 15 | | -0.671539 |
| 7 2 | 1 1 | 7 | | 0.671539 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051672 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049362 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051672 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043674
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.116876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.116876 30.391753
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.697093833413263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6433 %
Double Excitation Contribution : 6.3567 %
||T1||/||T2|| : 3.8382
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 | 15 | | 0.663281 |
| 7 2 | 1 1 | 7 | | 0.663281 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068000 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068000 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051612 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.193539
Printed all double excitations greater than 0.050425
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.156857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0977731222 29.8719262049
2 1.1181560510 30.4265739092
3 1.1524786115 31.3605382906
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.716197120181164
@@ 8 2 -103.695814191475165
@@ 8 3 -103.661491630954941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5657 %
Double Excitation Contribution (+/-): 0.3646 % / 1.0697 %
||T1||/||T2|| : 8.2899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.356729 |
| 6 3 | 1 1 | 15 | | 0.627659 |
| 7 2 | 1 1 | 7 | | 0.627659 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004904 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005371 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005404 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007506 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005371 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010812 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007002 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005404 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007506 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007826 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006069 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005960 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009314 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006262 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009706 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007404 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005378 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009098 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005378 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014075 |
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004935 |
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009366 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016784 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006093 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005510 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007568 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013902 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006394 |
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006039 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006069 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005960 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006262 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009706 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007404 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009314 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009098 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014075 |
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004935 |
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009366 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016784 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006093 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007568 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005510 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013902 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006394 |
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006039 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005023 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005429 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006488 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005549 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005966 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017791 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007676 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007466 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019430 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023595 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014375 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018571 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006306 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007389 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007651 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009944 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008968 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004917 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022976 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012095 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005146 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009467 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007056 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007056 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005023 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005429 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006488 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005549 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005966 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010812 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006306 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007002 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007389 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019430 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023595 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014375 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018571 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017791 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007676 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007466 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022976 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007651 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009944 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008968 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004917 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012095 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005146 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009467 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009525 |
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005372 |
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.004790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7464 %
Double Excitation Contribution (+/-): 0.5705 % / 1.6832 %
||T1||/||T2|| : 6.5858
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 | 15 | | -0.679717 |
| 7 2 | 1 1 | 7 | | 0.679717 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038779 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3433 %
Double Excitation Contribution (+/-): 0.1868 % / 4.4699 %
||T1||/||T2|| : 4.5249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.905939 |
| 6 3 | 1 1 | 15 | | -0.251900 |
| 7 2 | 1 1 | 7 | | -0.251900 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.101340 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.043683 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.055148 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.101340 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.043683 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.055148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.152479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.097761 29.871592
2 1.118143 30.426213
3 1.152480 31.360570
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.661490454320472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5658 %
Double Excitation Contribution (+/-): 0.3646 % / 1.0697 %
||T1||/||T2|| : 8.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.356657 |
| 6 3 | 1 1 | 15 | | 0.627678 |
| 7 2 | 1 1 | 7 | | 0.627678 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004903 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005370 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005403 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007504 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005370 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010812 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007002 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005403 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007504 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007825 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006069 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005961 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009315 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006254 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009704 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007404 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005379 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009098 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005379 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014075 |
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004935 |
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009363 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016785 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006093 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005511 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007568 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013898 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006393 |
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006039 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006069 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005961 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006254 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009704 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007404 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009315 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009098 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014075 |
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004935 |
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009363 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016785 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006093 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007568 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005511 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013898 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006393 |
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006039 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005023 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005429 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006488 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005550 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005966 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017792 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007677 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007466 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019431 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023596 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014375 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018572 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006306 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007390 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007651 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009944 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008968 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004918 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022977 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012095 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005146 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009467 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007056 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007056 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005023 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005429 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006488 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005550 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005966 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010812 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006306 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007002 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007390 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019431 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023596 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014375 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018572 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017792 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007677 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007466 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022977 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007651 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009944 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008968 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004918 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012095 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005146 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009467 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009523 |
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005371 |
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.004790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7464 %
Double Excitation Contribution (+/-): 0.5705 % / 1.6832 %
||T1||/||T2|| : 6.5858
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 | 15 | | -0.679717 |
| 7 2 | 1 1 | 7 | | 0.679717 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038779 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3433 %
Double Excitation Contribution (+/-): 0.1868 % / 4.4700 %
||T1||/||T2|| : 4.5249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.905969 |
| 6 3 | 1 1 | 15 | | -0.251848 |
| 7 2 | 1 1 | 7 | | -0.251848 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.101340 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.043682 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.055150 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.101340 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.043682 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.055150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
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= 1.118143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.097751 29.871312
2 1.118171 30.426975
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.695799460491585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5710 %
Double Excitation Contribution (+/-): 0.3629 % / 1.0661 %
||T1||/||T2|| : 8.3054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.356623 |
| 6 3 | 1 1 | 15 | | 0.627711 |
| 7 2 | 1 1 | 7 | | 0.627711 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004896 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005364 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005400 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007499 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005364 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010783 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007003 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005400 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007499 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007812 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006049 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005956 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009307 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006244 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009694 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007398 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005374 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009085 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005374 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014067 |
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004934 |
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009323 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016721 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006081 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005506 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007564 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013851 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006390 |
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006013 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006049 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005956 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006244 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009694 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007398 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009307 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009085 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014067 |
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004934 |
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009323 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016721 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006081 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007564 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005506 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013851 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006390 |
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006013 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005009 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005417 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006484 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005548 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005964 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017756 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007674 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007467 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019352 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023518 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014320 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018512 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015386 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006304 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007390 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007646 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009937 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008967 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004920 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022909 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012076 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005143 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009463 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007057 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005714 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007057 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005714 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005009 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005417 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006484 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005548 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005964 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010783 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015386 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006304 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007003 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007390 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019352 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023518 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014320 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018512 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017756 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007674 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007467 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022909 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007646 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009937 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008967 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004920 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012076 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005143 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009463 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009509 |
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005369 |
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.004782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7609 %
Double Excitation Contribution (+/-): 0.5652 % / 1.6739 %
||T1||/||T2|| : 6.6076
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 | 15 | | -0.679766 |
| 7 2 | 1 1 | 7 | | 0.679766 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038523 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197748
Printed all double excitations greater than 0.029927
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.097751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.097744 29.871142
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.716225931029470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5735 %
Double Excitation Contribution (+/-): 0.3621 % / 1.0644 %
||T1||/||T2|| : 8.3127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.356599 |
| 6 3 | 1 1 | 15 | | 0.627732 |
| 7 2 | 1 1 | 7 | | 0.627732 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004894 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005361 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005398 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007498 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005361 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010769 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006998 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005398 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007498 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007807 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006041 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005954 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009301 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006679 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006239 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009689 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007392 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006561 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005371 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009078 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005371 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014063 |
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004934 |
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009301 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016698 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006076 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005504 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007561 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013826 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006388 |
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006000 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006041 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005954 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006239 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009689 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007392 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006561 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009301 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006679 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009078 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014063 |
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004934 |
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009301 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016698 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006076 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007561 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005504 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013826 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006388 |
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006000 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004999 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005406 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006480 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005542 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005959 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017735 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007669 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007464 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019321 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023486 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014299 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018488 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015368 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006299 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007387 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007640 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009931 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008963 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010428 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004919 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022882 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012067 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005141 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009460 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007055 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007055 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004999 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005406 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006480 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005542 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005959 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010769 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015368 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006299 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006998 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007387 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019321 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023486 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014299 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018488 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017735 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007669 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007464 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022882 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007640 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009931 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008963 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010428 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004919 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012067 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005141 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009460 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009504 |
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005367 |
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.004777
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.5016480920
Total MP2 energy: -104.7939585002
Total CC2 energy: -104.7950183588
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6416062 | 17.45899 | 140816.294 | 96.49 |
| ^1Ag | 2 | 0.6776371 | 18.43944 | 148724.153 | 97.21 |
| ^1Ag | 3 | 0.7634409 | 20.77428 | 167555.909 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5561653 | 15.13403 | 122064.180 | 99.40 |
| ^3Ag | 2 | 0.6449774 | 17.55073 | 141556.184 | 98.87 |
| ^3Ag | 3 | 0.7418633 | 20.18713 | 162820.184 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6020675 | 16.38309 | 132138.545 | 96.16 |
| ^1B3u | 2 | 0.6493827 | 17.67060 | 142523.026 | 97.28 |
| ^1B3u | 3 | 1.1266362 | 30.65733 | 247268.060 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5594807 | 15.22424 | 122791.817 | 99.32 |
| ^3B3u | 2 | 0.6080345 | 16.54546 | 133448.145 | 98.94 |
| ^3B3u | 3 | 1.0673736 | 29.04471 | 234261.432 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6020675 | 16.38309 | 132138.545 | 96.16 |
| ^1B2u | 2 | 0.6493827 | 17.67060 | 142523.026 | 97.28 |
| ^1B2u | 3 | 1.1266362 | 30.65733 | 247268.060 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5594807 | 15.22424 | 122791.817 | 99.32 |
| ^3B2u | 2 | 0.6080345 | 16.54546 | 133448.145 | 98.94 |
| ^3B2u | 3 | 1.0673736 | 29.04471 | 234261.432 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1113813 | 30.24222 | 243920.007 | 96.48 |
| ^1B1g | 2 | 1.1160101 | 30.36818 | 244935.894 | 96.57 |
| ^1B1g | 3 | 1.1599156 | 31.56291 | 254572.038 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0986850 | 29.89674 | 241133.492 | 98.84 |
| ^3B1g | 2 | 1.1171421 | 30.39898 | 245184.357 | 98.73 |
| ^3B1g | 3 | 1.1550964 | 31.43177 | 253514.346 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6287608 | 17.10945 | 137997.042 | 96.85 |
| ^1B1u | 2 | 0.6521900 | 17.74699 | 143139.159 | 95.88 |
| ^1B1u | 3 | 0.7604240 | 20.69219 | 166893.777 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5588571 | 15.20728 | 122654.962 | 99.51 |
| ^3B1u | 2 | 0.6484952 | 17.64645 | 142328.237 | 98.79 |
| ^3B1u | 3 | 0.7450412 | 20.27360 | 163517.646 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5884474 | 16.01247 | 129149.284 | 96.91 |
| ^1B2g | 2 | 0.6238996 | 16.97717 | 136930.125 | 96.79 |
| ^1B2g | 3 | 1.0939374 | 29.76755 | 240091.515 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5632278 | 15.32621 | 123614.216 | 99.23 |
| ^3B2g | 2 | 0.6138974 | 16.70500 | 134734.907 | 99.06 |
| ^3B2g | 3 | 1.0615503 | 28.88625 | 232983.355 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5884474 | 16.01247 | 129149.284 | 96.91 |
| ^1B3g | 2 | 0.6238996 | 16.97717 | 136930.125 | 96.79 |
| ^1B3g | 3 | 1.0939374 | 29.76755 | 240091.515 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5632278 | 15.32621 | 123614.216 | 99.23 |
| ^3B3g | 2 | 0.6138974 | 16.70500 | 134734.907 | 99.06 |
| ^3B3g | 3 | 1.0615503 | 28.88625 | 232983.356 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1207389 | 30.49686 | 245973.760 | 96.51 |
| ^1Au | 2 | 1.1221205 | 30.53445 | 246276.988 | 96.72 |
| ^1Au | 3 | 1.1774981 | 32.04135 | 258430.959 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0976352 | 29.86817 | 240903.088 | 99.00 |
| ^3Au | 2 | 1.1228965 | 30.55557 | 246447.284 | 98.74 |
| ^3Au | 3 | 1.1634671 | 31.65955 | 255351.503 | 99.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.1534121093
2 ^1Ag -104.1173812517
3 ^1Ag -104.0315774548
1 ^3Ag -104.2388530283
2 ^3Ag -104.1500409224
3 ^3Ag -104.0531550088
1 ^1B3u -104.1929508447
2 ^1B3u -104.1456356629
3 ^1B3u -103.6683821691
1 ^3B3u -104.2355376673
2 ^3B3u -104.1869838637
3 ^3B3u -103.7276447284
1 ^1B2u -104.1929508446
2 ^1B2u -104.1456356628
3 ^1B2u -103.6683821694
1 ^3B2u -104.2355376672
2 ^3B2u -104.1869838636
3 ^3B2u -103.7276447283
1 ^1B1g -103.6836370196
2 ^1B1g -103.6790082980
3 ^1B1g -103.6351027966
1 ^3B1g -103.6963333163
2 ^3B1g -103.6778762175
3 ^3B1g -103.6399219958
1 ^1B1u -104.1662575663
2 ^1B1u -104.1428283563
3 ^1B1u -104.0345943533
1 ^3B1u -104.2361612257
2 ^3B1u -104.1465231887
3 ^3B1u -104.0499771378
1 ^1B2g -104.2065709201
2 ^1B2g -104.1711187976
3 ^1B2g -103.7010809169
1 ^3B2g -104.2317905435
2 ^3B2g -104.1811209481
3 ^3B2g -103.7334680732
1 ^1B3g -104.2065709200
2 ^1B3g -104.1711187976
3 ^1B3g -103.7010809167
1 ^3B3g -104.2317905434
2 ^3B3g -104.1811209480
3 ^3B3g -103.7334680730
1 ^1Au -103.6742794339
2 ^1Au -103.6728978247
3 ^1Au -103.6175202576
1 ^3Au -103.6973831144
2 ^3Au -103.6721218996
3 ^3Au -103.6315512924
Total SCF energy: -104.5016480920
Total RSTAR energy: -104.7950183588
Total CCSD energy: -104.8068569304
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6427585 | 17.49035 | 141069.174 | 96.01 |
| ^1Ag | 2 | 0.6761417 | 18.39875 | 148395.940 | 96.29 |
| ^1Ag | 3 | 0.7653676 | 20.82671 | 167978.775 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5556973 | 15.12129 | 121961.452 | 99.32 |
| ^3Ag | 2 | 0.6459179 | 17.57632 | 141762.593 | 98.73 |
| ^3Ag | 3 | 0.7432285 | 20.22428 | 163119.795 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6007233 | 16.34651 | 131843.513 | 95.47 |
| ^1B3u | 2 | 0.6483595 | 17.64276 | 142298.457 | 96.46 |
| ^1B3u | 3 | 1.1235530 | 30.57343 | 246591.369 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5575765 | 15.17243 | 122373.888 | 99.15 |
| ^3B3u | 2 | 0.6077253 | 16.53705 | 133380.294 | 98.81 |
| ^3B3u | 3 | 1.0633876 | 28.93625 | 233386.604 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6007233 | 16.34651 | 131843.513 | 95.47 |
| ^1B2u | 2 | 0.6483595 | 17.64276 | 142298.457 | 96.46 |
| ^1B2u | 3 | 1.1235530 | 30.57343 | 246591.369 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5575765 | 15.17243 | 122373.888 | 99.15 |
| ^3B2u | 2 | 0.6077253 | 16.53705 | 133380.294 | 98.81 |
| ^3B2u | 3 | 1.0633876 | 28.93625 | 233386.604 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1092979 | 30.18553 | 243462.749 | 95.74 |
| ^1B1g | 2 | 1.1128776 | 30.28294 | 244248.391 | 95.69 |
| ^1B1g | 3 | 1.1498942 | 31.29021 | 252372.605 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0959198 | 29.82150 | 240526.601 | 98.66 |
| ^3B1g | 2 | 1.1140639 | 30.31522 | 244508.761 | 98.53 |
| ^3B1g | 3 | 1.1468535 | 31.20747 | 251705.257 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6259026 | 17.03168 | 137369.746 | 95.61 |
| ^1B1u | 2 | 0.6539736 | 17.79553 | 143530.624 | 95.26 |
| ^1B1u | 3 | 0.7603121 | 20.68914 | 166869.212 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5585125 | 15.19790 | 122579.335 | 99.41 |
| ^3B1u | 2 | 0.6495974 | 17.67645 | 142570.154 | 98.69 |
| ^3B1u | 3 | 0.7457535 | 20.29299 | 163673.982 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5859289 | 15.94394 | 128596.538 | 95.99 |
| ^1B2g | 2 | 0.6244867 | 16.99315 | 137058.982 | 96.22 |
| ^1B2g | 3 | 1.0921466 | 29.71882 | 239698.475 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5620021 | 15.29286 | 123345.209 | 99.10 |
| ^3B2g | 2 | 0.6130821 | 16.68281 | 134555.961 | 98.89 |
| ^3B2g | 3 | 1.0583129 | 28.79816 | 232272.821 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5859289 | 15.94394 | 128596.538 | 95.99 |
| ^1B3g | 2 | 0.6244867 | 16.99315 | 137058.982 | 96.22 |
| ^1B3g | 3 | 1.0921466 | 29.71882 | 239698.475 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5620021 | 15.29286 | 123345.209 | 99.10 |
| ^3B3g | 2 | 0.6130821 | 16.68281 | 134555.961 | 98.89 |
| ^3B3g | 3 | 1.0583129 | 28.79816 | 232272.821 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1187291 | 30.44217 | 245532.665 | 95.40 |
| ^1Au | 2 | 1.1226439 | 30.54870 | 246391.862 | 96.34 |
| ^1Au | 3 | 1.1702282 | 31.84353 | 256835.400 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0977303 | 29.87076 | 240923.946 | 98.95 |
| ^3Au | 2 | 1.1204358 | 30.48861 | 245907.236 | 98.49 |
| ^3Au | 3 | 1.1568566 | 31.47967 | 253900.683 | 98.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.1640984723
2 ^1Ag -104.1307152708
3 ^1Ag -104.0414893075
1 ^3Ag -104.2511596622
2 ^3Ag -104.1609390227
3 ^3Ag -104.0636284502
1 ^1B3u -104.2061336778
2 ^1B3u -104.1584974470
3 ^1B3u -103.6833039736
1 ^3B3u -104.2492804674
2 ^3B3u -104.1991315907
3 ^3B3u -103.7434693072
1 ^1B2u -104.2061336777
2 ^1B2u -104.1584974470
3 ^1B2u -103.6833039735
1 ^3B2u -104.2492804674
2 ^3B2u -104.1991315907
3 ^3B2u -103.7434693072
1 ^1B1g -103.6975590132
2 ^1B1g -103.6939793665
3 ^1B1g -103.6569627237
1 ^3B1g -103.7109370879
2 ^3B1g -103.6927930327
3 ^3B1g -103.6600033863
1 ^1B1u -104.1809543086
2 ^1B1u -104.1528832843
3 ^1B1u -104.0465448524
1 ^3B1u -104.2483443811
2 ^3B1u -104.1572595054
3 ^3B1u -104.0611033913
1 ^1B2g -104.2209279855
2 ^1B2g -104.1823702531
3 ^1B2g -103.7147103089
1 ^3B2g -104.2448548029
2 ^3B2g -104.1937748547
3 ^3B2g -103.7485440802
1 ^1B3g -104.2209279854
2 ^1B3g -104.1823702531
3 ^1B3g -103.7147103088
1 ^3B3g -104.2448548029
2 ^3B3g -104.1937748546
3 ^3B3g -103.7485440801
1 ^1Au -103.6881277830
2 ^1Au -103.6842129926
3 ^1Au -103.6366287335
1 ^3Au -103.7091266498
2 ^3Au -103.6864211099
3 ^3Au -103.6500002888
Total SCF energy: -104.5016480920
Total RSTAR energy: -104.8068569304
Total CC3 energy: -104.8139702424
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6408024 | 17.43712 | 140639.864 | 94.97 |
| ^1Ag | 2 | 0.6755177 | 18.38177 | 148258.996 | 95.57 |
| ^1Ag | 3 | 0.7631842 | 20.76730 | 167499.563 | 93.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5564449 | 15.14164 | 122125.535 | 99.17 |
| ^3Ag | 2 | 0.6455503 | 17.56632 | 141681.918 | 98.40 |
| ^3Ag | 3 | 0.7422176 | 20.19677 | 162897.943 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5996796 | 16.31811 | 131614.463 | 94.33 |
| ^1B3u | 2 | 0.6487574 | 17.65359 | 142385.798 | 95.76 |
| ^1B3u | 3 | 1.1209226 | 30.50185 | 246014.067 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5587985 | 15.20568 | 122642.083 | 98.98 |
| ^3B3u | 2 | 0.6073594 | 16.52709 | 133299.980 | 98.51 |
| ^3B3u | 3 | 1.0605718 | 28.85963 | 232768.612 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5996796 | 16.31811 | 131614.463 | 94.33 |
| ^1B2u | 2 | 0.6487574 | 17.65359 | 142385.798 | 95.76 |
| ^1B2u | 3 | 1.1209226 | 30.50185 | 246014.067 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5587985 | 15.20568 | 122642.083 | 98.98 |
| ^3B2u | 2 | 0.6073594 | 16.52709 | 133299.980 | 98.51 |
| ^3B2u | 3 | 1.0605718 | 28.85963 | 232768.612 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1074924 | 30.13640 | 243066.483 | 94.31 |
| ^1B1g | 2 | 1.1113051 | 30.24015 | 243903.278 | 94.20 |
| ^1B1g | 3 | 1.1459373 | 31.18254 | 251504.163 | 90.25 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0948394 | 29.79210 | 240289.475 | 98.14 |
| ^3B1g | 2 | 1.1122542 | 30.26598 | 244111.583 | 97.94 |
| ^3B1g | 3 | 1.1453798 | 31.16737 | 251381.808 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6248170 | 17.00214 | 137131.479 | 94.79 |
| ^1B1u | 2 | 0.6524213 | 17.75329 | 143189.922 | 94.05 |
| ^1B1u | 3 | 0.7600579 | 20.68223 | 166813.435 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5595040 | 15.22488 | 122796.942 | 99.30 |
| ^3B1u | 2 | 0.6491235 | 17.66355 | 142466.143 | 98.33 |
| ^3B1u | 3 | 0.7456889 | 20.29123 | 163659.799 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5860708 | 15.94780 | 128627.672 | 95.21 |
| ^1B2g | 2 | 0.6240039 | 16.98001 | 136953.014 | 95.29 |
| ^1B2g | 3 | 1.0881323 | 29.60959 | 238817.430 | 93.04 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5627687 | 15.31372 | 123513.450 | 98.91 |
| ^3B2g | 2 | 0.6131313 | 16.68415 | 134566.764 | 98.64 |
| ^3B2g | 3 | 1.0541824 | 28.68576 | 231366.286 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5860708 | 15.94780 | 128627.672 | 95.21 |
| ^1B3g | 2 | 0.6240039 | 16.98001 | 136953.014 | 95.29 |
| ^1B3g | 3 | 1.0881323 | 29.60959 | 238817.430 | 93.04 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5627687 | 15.31372 | 123513.450 | 98.91 |
| ^3B3g | 2 | 0.6131313 | 16.68415 | 134566.764 | 98.64 |
| ^3B3g | 3 | 1.0541824 | 28.68576 | 231366.286 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1168764 | 30.39175 | 245126.036 | 93.64 |
| ^1Au | 2 | 1.1215124 | 30.51791 | 246143.520 | 95.23 |
| ^1Au | 3 | 1.1679566 | 31.78172 | 256336.844 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0977443 | 29.87114 | 240927.026 | 98.57 |
| ^3Au | 2 | 1.1181708 | 30.42697 | 245410.118 | 97.76 |
| ^3Au | 3 | 1.1524798 | 31.36057 | 252940.074 | 95.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.1731678684
2 ^1Ag -104.1384525454
3 ^1Ag -104.0507860730
1 ^3Ag -104.2575253550
2 ^3Ag -104.1684199201
3 ^3Ag -104.0717525939
1 ^1B3u -104.2142906216
2 ^1B3u -104.1652128065
3 ^1B3u -103.6930476650
1 ^3B3u -104.2551717919
2 ^3B3u -104.2066108380
3 ^3B3u -103.7533983999
1 ^1B2u -104.2142906216
2 ^1B2u -104.1652128065
3 ^1B2u -103.6930476650
1 ^3B2u -104.2551717919
2 ^3B2u -104.2066108380
3 ^3B2u -103.7533983999
1 ^1B1g -103.7064778454
2 ^1B1g -103.7026651289
3 ^1B1g -103.6680329489
1 ^3B1g -103.7191308273
2 ^3B1g -103.7017160207
3 ^3B1g -103.6685904388
1 ^1B1u -104.1891532434
2 ^1B1u -104.1615489461
3 ^1B1u -104.0539122998
1 ^3B1u -104.2544662001
2 ^3B1u -104.1648467248
3 ^3B1u -104.0682813237
1 ^1B2g -104.2278994426
2 ^1B2g -104.1899663888
3 ^1B2g -103.7258379569
1 ^3B2g -104.2512015514
2 ^3B2g -104.2008389446
3 ^3B2g -103.7597878659
1 ^1B3g -104.2278994426
2 ^1B3g -104.1899663888
3 ^1B3g -103.7258379569
1 ^3B3g -104.2512015514
2 ^3B3g -104.2008389446
3 ^3B3g -103.7597878659
1 ^1Au -103.6970938334
2 ^1Au -103.6924578327
3 ^1Au -103.6460136348
1 ^3Au -103.7162259310
2 ^3Au -103.6957994605
3 ^3Au -103.6614904543
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4907.341 1057.248
Date and time (Linux) : Wed Oct 9 09:34:27 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 21 minutes 48 seconds
Total wall time used in DALTON: 17 minutes 37 seconds
Date and time (Linux) : Wed Oct 9 09:34:27 2019
Host name : nazare020.cluster
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