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BSE-PES/Data/diatomics/N2/TZ/n2_n2-11.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 08:30:28 2019
Host name : nazare024.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.55000000 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 0.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
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: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.372362 0.000000 1.000000 0.000000
IC 2.372362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213027.75 MHz ( 7.105841 cm-1)
@ Nuclear repulsion energy : 44.545454545455 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 0.36 seconds
Total CPU time used in HERMIT: 0.37 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
-16.162949 -1.434231 -0.237312
Huckel EHT eigenvalues for symmetry : 2
-0.774200
Huckel EHT eigenvalues for symmetry : 3
-0.774200
Huckel EHT eigenvalues for symmetry : 5
-15.653242 -0.756197 -0.033669
Huckel EHT eigenvalues for symmetry : 6
-0.243200
Huckel EHT eigenvalues for symmetry : 7
-0.243200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:30:28 2019
Host name : nazare024.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
-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 -102.497116435 6.80D+00 -1.02D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.914310
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.690842641 3.07D+00 -3.19D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.852098
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -105.914425426 4.00D-01 -2.24D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.887551
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.921299556 6.51D-02 -6.87D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890034
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -105.921658773 1.19D-02 -3.59D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890592
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -105.921670443 1.39D-03 -1.17D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890547
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -105.921670611 2.52D-04 -1.68D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890550
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -105.921670615 2.05D-05 -3.69D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890548
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -105.921670615 1.43D-06 -4.64D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890548
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 10 -105.921670615 3.23D-07 -1.71D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -105.921670614748 3.23D-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 -15.82923076 -1.53608886 -0.63900654 0.43080596 0.51713414
1.08082039 1.53798242 1.97845942 3.49262225 4.03097972
4.72743755 5.10949162 6.10744063 8.00718337 11.77205971
16.04747393
2 B3u -1.02939756 0.41891555 1.63129060 2.13686929 3.85705762
4.42482239 5.19737290 7.29007000
3 B2u -1.02939757 0.41891555 1.63129061 2.13686929 3.85705762
4.42482239 5.19737291 7.29007001
4 B1g 1.08082039 4.03097972 5.10949162
5 B1u -15.51716846 -0.56877851 0.42250027 0.86227769 1.67410051
1.73092085 2.11381376 4.00116743 4.52321035 4.65739956
6.03834608 7.02725617 7.43105272 12.27181435 13.54656839
55.73023884
6 B2g 0.40798615 0.97110035 2.06000541 3.92070722 5.01599798
5.18409313 7.01451900 11.42206720
7 B3g 0.40798615 0.97110035 2.06000541 3.92070722 5.01599798
5.18409313 7.01451900 11.42206720
8 Au 1.67410051 4.52321035 7.43105272
E(LUMO) : 0.40798615 au (symmetry 6)
- E(HOMO) : -0.56877851 au (symmetry 5)
------------------------------------------
gap : 0.97676466 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.167 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -105.921670614748
@ Nuclear repulsion: 44.545454545455
@ Electronic energy: -150.467125160203
@ Final gradient norm: 0.000000323369
Date and time (Linux) : Wed Oct 9 08:30:28 2019
Host name : nazare024.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 0.7088 -0.0568 0.0084 -0.1201 -0.0721 0.0000 -0.0113
2 N :s 0.0617 0.8652 -0.0755 -0.2185 -0.3966 0.0000 -0.5350
3 N :s -0.0217 -0.1109 0.1071 0.4329 -0.5365 0.0000 1.7139
4 N :s -0.0233 -0.2394 0.2974 -1.8119 0.7499 -0.0000 -1.2207
5 N :pz -0.0563 -0.7039 1.0661 0.3279 0.1792 0.0000 0.5390
6 N :pz 0.0621 0.4768 -0.4886 -0.1355 -0.1031 -0.0000 0.4440
7 N :pz 0.0174 0.2396 -0.1985 -0.3376 -2.4650 0.0000 1.8930
8 N :dxx -0.0055 -0.0078 0.0166 0.0647 -0.0299 0.0043 0.1356
9 N :dyy -0.0055 -0.0078 0.0166 0.0647 -0.0299 -0.0043 0.1356
10 N :dzz 0.0051 0.0169 -0.0205 0.0605 -0.0022 -0.0000 -0.0450
11 N :dxx -0.0020 -0.0133 0.0083 0.3299 -0.2755 0.2647 0.8379
12 N :dyy -0.0020 -0.0133 0.0083 0.3299 -0.2755 -0.2647 0.8379
13 N :dzz -0.0075 -0.0703 0.0535 0.5266 0.0692 -0.0000 -0.5493
14 N :fxxz -0.0021 -0.0195 0.0174 -0.0085 -0.0099 -0.0011 -0.0006
15 N :fyyz -0.0021 -0.0195 0.0174 -0.0085 -0.0099 0.0011 -0.0006
16 N :fzzz -0.0049 -0.0209 0.0248 -0.0164 -0.0484 0.0000 0.1248
Orbital 8 9 10 11 12 13
1 N :s -0.6127 -0.0649 -0.0000 0.0799 0.0000 1.6464
2 N :s -2.6622 -0.6900 -0.0000 0.2137 0.0000 5.1085
3 N :s 0.0711 -2.8225 0.0000 1.6746 0.0000 -2.7101
4 N :s -0.3251 1.0070 -0.0000 -0.0939 -0.0000 -0.5795
5 N :pz -1.3941 1.6110 -0.0000 0.8017 0.0000 1.6303
6 N :pz 1.1240 -5.2131 0.0000 -0.6135 -0.0000 -6.5758
7 N :pz -0.3201 -1.9519 0.0000 0.4071 0.0000 -0.5355
8 N :dxx 0.0643 -0.1513 0.2620 -0.0995 -0.2973 -0.3896
9 N :dyy 0.0643 -0.1513 -0.2620 -0.0995 0.2973 -0.3896
10 N :dzz 0.1878 -0.0092 0.0000 -0.2039 -0.0000 -0.6259
11 N :dxx 0.4016 -0.7130 -0.1615 0.1587 0.0803 -0.8764
12 N :dyy 0.4016 -0.7130 0.1615 0.1587 -0.0803 -0.8764
13 N :dzz 1.0771 1.6421 -0.0000 -0.5581 -0.0000 0.0363
14 N :fxxz -0.1138 0.0783 -0.1546 -0.1105 -0.3345 0.6925
15 N :fyyz -0.1138 0.0783 0.1546 -0.1105 0.3345 0.6925
16 N :fzzz -0.1890 -0.1050 -0.0000 0.4849 0.0000 0.5904
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.8525 0.1143 -0.3815 -2.1911 -0.0000 -0.1263 -0.3510
2 N :px -0.1779 0.7630 1.4469 3.6764 0.0000 -1.4013 3.5932
3 N :px -0.2209 -0.7762 -0.2137 0.2213 0.0000 0.2676 -0.2623
4 N :dxz -0.0478 -0.0261 0.0028 0.0995 -0.0000 0.5726 0.2112
5 N :dxz -0.0219 0.0336 1.1376 -0.3228 0.0000 -0.8818 -0.3388
6 N :fxxx 0.0001 -0.0581 -0.0495 -0.2674 -0.1172 0.0922 -0.5966
7 N :fxyy 0.0001 -0.0581 -0.0495 -0.2674 0.3517 0.0922 -0.5966
8 N :fxzz 0.0051 -0.0819 -0.1816 -0.3877 -0.0000 0.5888 -0.4593
Orbital 8
1 N :px -3.1657
2 N :px 2.5037
3 N :px 0.9782
4 N :dxz -0.4245
5 N :dxz -0.7574
6 N :fxxx -0.3300
7 N :fxyy -0.3300
8 N :fxzz 0.7173
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.8525 0.1143 -0.3815 -2.1911 0.0000 -0.1263 -0.3510
2 N :py -0.1779 0.7630 1.4469 3.6764 -0.0000 -1.4013 3.5932
3 N :py -0.2209 -0.7762 -0.2137 0.2213 -0.0000 0.2676 -0.2623
4 N :dyz -0.0478 -0.0261 0.0028 0.0995 0.0000 0.5726 0.2112
5 N :dyz -0.0219 0.0336 1.1376 -0.3228 -0.0000 -0.8818 -0.3388
6 N :fxxy 0.0001 -0.0581 -0.0495 -0.2674 0.3517 0.0922 -0.5966
7 N :fyyy 0.0001 -0.0581 -0.0495 -0.2674 -0.1172 0.0922 -0.5966
8 N :fyzz 0.0051 -0.0819 -0.1816 -0.3877 0.0000 0.5888 -0.4593
Orbital 8
1 N :py 3.1657
2 N :py -2.5037
3 N :py -0.9782
4 N :dyz 0.4245
5 N :dyz 0.7574
6 N :fxxy 0.3300
7 N :fyyy 0.3300
8 N :fyzz -0.7173
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0086 -0.5240 0.5945
2 N :dxy 0.5294 0.3230 -0.1607
3 N :fxyz -0.0022 0.3091 0.6691
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7078 0.0005 0.0085 0.1122 0.0000 -0.0502 0.2407
2 N :s -0.0181 0.5519 0.2812 0.1941 0.0000 -0.5115 1.3977
3 N :s 0.0164 -0.0116 -0.1642 -1.2960 0.0000 -0.1696 -3.1536
4 N :s 0.0048 -0.3396 37.5672 71.0818 -0.0000 23.2858 54.1117
5 N :pz -0.0290 0.4067 0.1365 -0.2353 0.0000 -0.2699 0.3934
6 N :pz 0.0280 -0.0304 0.0758 -0.8440 -0.0000 1.4646 1.3879
7 N :pz 0.0095 0.1092 -9.1891 -14.7598 0.0000 -5.2465 -10.6965
8 N :dxx -0.0003 0.0013 0.0063 -0.0946 -0.0307 0.0414 -0.1680
9 N :dyy -0.0003 0.0013 0.0063 -0.0946 0.0307 0.0414 -0.1680
10 N :dzz 0.0022 0.0020 -0.0358 -0.1488 0.0000 -0.0801 -0.3983
11 N :dxx 0.0001 0.0119 -0.2807 -1.3535 -0.8377 -0.5962 -2.7145
12 N :dyy 0.0001 0.0119 -0.2807 -1.3535 0.8377 -0.5962 -2.7145
13 N :dzz 0.0000 0.0057 -0.0656 -1.0613 -0.0000 0.4559 -2.0749
14 N :fxxz -0.0017 0.0028 -0.0372 -0.0776 0.1137 -0.1482 -0.3005
15 N :fyyz -0.0017 0.0028 -0.0372 -0.0776 -0.1137 -0.1482 -0.3005
16 N :fzzz -0.0018 0.0019 -0.0462 -0.0437 0.0000 -0.1768 -0.1921
Orbital 8 9 10 11 12
1 N :s 0.1007 0.0000 -0.2557 0.2204 0.0392
2 N :s 0.5132 0.0000 -0.2414 0.3868 -0.1488
3 N :s -4.6727 -0.0000 6.7286 3.5815 -6.5396
4 N :s 33.0982 0.0000 -20.3425 8.3488 26.5590
5 N :pz -1.5565 -0.0000 0.6270 0.0921 1.0824
6 N :pz 8.3868 0.0000 -6.5068 -6.0048 12.1959
7 N :pz -6.0593 -0.0000 3.1689 -1.9104 -5.4103
8 N :dxx 0.1304 -0.0324 0.3373 -0.4003 -0.0679
9 N :dyy 0.1304 0.0324 0.3373 -0.4003 -0.0679
10 N :dzz -1.0450 -0.0000 0.7650 0.5147 -1.1536
11 N :dxx -2.5367 0.6904 2.2344 0.2164 -2.8421
12 N :dyy -2.5367 -0.6904 2.2344 0.2164 -2.8421
13 N :dzz -1.9274 -0.0000 2.8910 1.1542 -2.7881
14 N :fxxz -0.9559 -0.5545 0.7621 1.5188 -1.7451
15 N :fyyz -0.9559 0.5545 0.7621 1.5188 -1.7451
16 N :fzzz -0.8224 0.0000 0.2404 0.3215 -1.5004
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.2906 -0.5788 -0.6166 -2.6838 0.0000 0.7613 -0.8974
2 N :px 0.7845 1.8230 -8.7082 14.8009 -0.0000 3.7122 19.1752
3 N :px 2.4013 2.7187 -2.1064 1.8145 -0.0000 0.7560 0.5958
4 N :dxz -0.0117 -0.1083 0.3348 -0.9842 0.0000 0.0558 -1.7856
5 N :dxz -0.4824 -1.4367 4.2096 -4.3829 0.0000 -1.9350 -4.5722
6 N :fxxx -0.0037 -0.0153 0.1502 -0.4224 -0.2075 -0.1502 -1.2263
7 N :fxyy -0.0037 -0.0153 0.1502 -0.4224 0.6225 -0.1502 -1.2263
8 N :fxzz 0.0266 0.0725 -0.1077 0.0806 -0.0000 0.5722 -0.3697
Orbital 8
1 N :px 6.7632
2 N :px -12.3304
3 N :px -1.6468
4 N :dxz -1.5303
5 N :dxz 1.1396
6 N :fxxx 0.9389
7 N :fxyy 0.9389
8 N :fxzz 1.2648
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.2906 -0.5788 -0.6166 -2.6838 -0.0000 0.7613 -0.8974
2 N :py 0.7845 1.8230 -8.7082 14.8009 0.0000 3.7122 19.1752
3 N :py 2.4013 2.7187 -2.1064 1.8145 0.0000 0.7560 0.5958
4 N :dyz -0.0117 -0.1083 0.3348 -0.9842 -0.0000 0.0558 -1.7856
5 N :dyz -0.4824 -1.4367 4.2096 -4.3829 -0.0000 -1.9350 -4.5722
6 N :fxxy -0.0037 -0.0153 0.1502 -0.4224 0.6225 -0.1502 -1.2263
7 N :fyyy -0.0037 -0.0153 0.1502 -0.4224 -0.2075 -0.1502 -1.2263
8 N :fyzz 0.0266 0.0725 -0.1077 0.0806 0.0000 0.5722 -0.3697
Orbital 8
1 N :py 6.7632
2 N :py -12.3304
3 N :py -1.6468
4 N :dyz -1.5303
5 N :dyz 1.1396
6 N :fxxy 0.9389
7 N :fyyy 0.9389
8 N :fyzz 1.2648
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0613 0.0649 1.5649
2 N :dxy 1.6754 -1.3808 0.7632
3 N :fxyz -0.2274 1.1090 -1.4460
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:30:28 2019
Host name : nazare024.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -106.2622175662470028
Iter. 1: Coupled cluster CC2 energy : -106.2622105870638904
Iter. 2: Coupled cluster CC2 energy : -106.2632336456321127
Iter. 3: Coupled cluster CC2 energy : -106.2633025053572311
Iter. 4: Coupled cluster CC2 energy : -106.2632809591709844
Iter. 5: Coupled cluster CC2 energy : -106.2632807224720466
Iter. 6: Coupled cluster CC2 energy : -106.2632816801907580
Iter. 7: Coupled cluster CC2 energy : -106.2632816662407436
Iter. 8: Coupled cluster CC2 energy : -106.2632816521746264
Iter. 9: Coupled cluster CC2 energy : -106.2632816535845848
CC2 energy converged to within 0.10D-07 is -106.263281653585
Final 2-norm of the CC vector function: 1.54155237D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9216706147
Total MP2 energy: -106.2622175662
Total CC2 energy: -106.2632816536
+--------------------------------------------+
! 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: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6924881675 18.8435615878
2 0.7146215345 19.4458411402
3 0.8025469578 21.8384136153
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.570793486045275
@@ 1 2 -105.548660119078406
@@ 1 3 -105.460734695783287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9331 %
Double Excitation Contribution : 3.0669 %
||T1||/||T2|| : 5.6219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.439663 |
| 1 1 | 2 3 | 28 | | 0.218722 |
| 5 5 | 1 2 | 68 | | 0.849083 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052841 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.038827 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.038827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8064 %
Double Excitation Contribution : 3.1936 %
||T1||/||T2|| : 5.5057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.864667 |
| 5 5 | 1 2 | 68 | | 0.441743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.057900 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.070618 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.036576 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.035898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9841 %
Double Excitation Contribution : 4.0159 %
||T1||/||T2|| : 4.8888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.944247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.082891 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.056761 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.048173 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.041578 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.041578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040080
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6022428348 16.3878611654
2 0.6867455490 18.6872969870
3 0.7837189035 21.3260761960
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.661038818785855
@@ 1 2 -105.576536104631899
@@ 1 3 -105.479562750075971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5049 %
Double Excitation Contribution (+/-): 0.1684 % / 0.3267 %
||T1||/||T2|| : 14.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.659011 |
| 5 5 | 1 2 | 68 | | 0.709552 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.014380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7694 %
Double Excitation Contribution (+/-): 0.3596 % / 0.8710 %
||T1||/||T2|| : 8.9588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.724147 |
| 1 1 | 2 3 | 28 | | -0.294190 |
| 5 5 | 1 2 | 68 | | -0.607501 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.034979 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.023745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7327 %
Double Excitation Contribution (+/-): 0.3538 % / 0.9135 %
||T1||/||T2|| : 8.8267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.928266 |
| 5 5 | 1 2 | 68 | | -0.315093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.029272 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.033761 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.023249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022515
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6490177095 17.6606702520
2 0.6728351814 18.3087766317
3 1.0586038310 28.8060755714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.614263944093025
@@ 2 2 -105.590446472161759
@@ 2 3 -105.204677822587911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1832 %
Double Excitation Contribution : 2.8168 %
||T1||/||T2|| : 5.8738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.973854 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052329 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.043484 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.041592 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.040802 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.040457 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.039564 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.046612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4420 %
Double Excitation Contribution : 3.5580 %
||T1||/||T2|| : 5.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.971280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | 0.040265 |
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.047582 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.037747 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.084371 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.039802 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.039961 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.040635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6676 %
Double Excitation Contribution : 3.3324 %
||T1||/||T2|| : 5.3859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.967017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.049619 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.056976 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.060610 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.049217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196639
Printed all double excitations greater than 0.036510
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5679288613 15.4541304487
2 0.6618747632 18.0105284808
3 1.0355505635 28.1787642522
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.695352792288318
@@ 2 2 -105.601406890367272
@@ 2 3 -105.227731090086863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3977 %
Double Excitation Contribution (+/-): 0.1473 % / 0.4549 %
||T1||/||T2|| : 12.8468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.230745 |
| 6 5 | 1 2 | 46 | | 0.940631 |
| 6 5 | 2 2 | 47 | | -0.226622 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018847 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.015612 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.016702 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.017677 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.016470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9112 %
Double Excitation Contribution (+/-): 0.2963 % / 0.7924 %
||T1||/||T2|| : 9.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.961588 |
| 6 5 | 1 2 | 46 | | 0.214772 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.023496 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.026229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9861 %
Double Excitation Contribution (+/-): 0.3127 % / 0.7012 %
||T1||/||T2|| : 9.8807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.788544 |
| 6 5 | 2 2 | 47 | | -0.567805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.020275 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.020262 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | -0.021654 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020139
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6490177096 17.6606702550
2 0.6728351814 18.3087766299
3 1.0586038306 28.8060755601
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.614263943983744
@@ 3 2 -105.590446472228578
@@ 3 3 -105.204677823002257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1832 %
Double Excitation Contribution : 2.8168 %
||T1||/||T2|| : 5.8738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.973854 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052329 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.043484 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.041592 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.039564 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.040802 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.040457 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.046612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4420 %
Double Excitation Contribution : 3.5580 %
||T1||/||T2|| : 5.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.971280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | 0.040265 |
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.047582 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.037747 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.084371 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.039961 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.039802 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.040635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6676 %
Double Excitation Contribution : 3.3324 %
||T1||/||T2|| : 5.3859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.967017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.056976 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.049217 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.060610 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.049619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196639
Printed all double excitations greater than 0.036510
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5679288613 15.4541304497
2 0.6618747633 18.0105284830
3 1.0355505633 28.1787642477
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.695352792251185
@@ 3 2 -105.601406890285247
@@ 3 3 -105.227731090252547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3977 %
Double Excitation Contribution (+/-): 0.1473 % / 0.4549 %
||T1||/||T2|| : 12.8468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.230745 |
| 7 5 | 1 2 | 46 | | 0.940631 |
| 7 5 | 2 2 | 47 | | -0.226622 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018847 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.015612 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.017677 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.016702 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.016470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9112 %
Double Excitation Contribution (+/-): 0.2963 % / 0.7924 %
||T1||/||T2|| : 9.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.961588 |
| 7 5 | 1 2 | 46 | | 0.214772 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.023496 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.026229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9861 %
Double Excitation Contribution (+/-): 0.3127 % / 0.7012 %
||T1||/||T2|| : 9.8807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.788544 |
| 7 5 | 2 2 | 47 | | -0.567805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.020262 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | -0.021654 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.020275 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020139
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0463407764 28.4723808822
2 1.0506278013 28.5890367620
3 1.2162957766 33.0970916897
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.216940877147252
@@ 4 2 -105.212653852315867
@@ 4 3 -105.046985876996118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7961 %
Double Excitation Contribution : 3.2039 %
||T1||/||T2|| : 5.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.694020 |
| 3 2 | 1 1 | 10 | | 0.694020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.042961 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.044204 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.036495 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.040587 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.042961 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.040587 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.044204 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.036495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8801 %
Double Excitation Contribution : 3.1199 %
||T1||/||T2|| : 5.5724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.694491 |
| 3 2 | 1 1 | 10 | | 0.694491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.043019 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038385 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.036598 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038385 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.043019 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038385 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038385 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.036598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196855
Printed all double excitations greater than 0.035327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1117 %
Double Excitation Contribution : 2.8883 %
||T1||/||T2|| : 5.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.980345 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.048635 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.037000 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.038166 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.037000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0335071952 28.1231613728
2 1.0519225351 28.6242682626
3 1.2040035512 32.7626032214
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.229774458366236
@@ 4 2 -105.211359118452336
@@ 4 3 -105.059278102400796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9802 %
Double Excitation Contribution (+/-): 0.3101 % / 0.7097 %
||T1||/||T2|| : 9.8518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.699736 |
| 3 2 | 1 1 | 10 | | 0.699736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021291 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8912 %
Double Excitation Contribution (+/-): 0.3229 % / 0.7859 %
||T1||/||T2|| : 9.4437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.701688 |
| 3 2 | 1 1 | 10 | | 0.701688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021754 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.021244 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.021754 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1854 %
Double Excitation Contribution (+/-): 0.1992 % / 0.6154 %
||T1||/||T2|| : 11.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.988735 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.021406 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.018513 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.019026 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.018513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018051
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6595212318 17.9464856334
2 0.7013057842 19.0835011417
3 0.7744547266 21.0739851175
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.603760421776229
@@ 5 2 -105.561975869415221
@@ 5 3 -105.488826927031312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0521 %
Double Excitation Contribution : 2.9479 %
||T1||/||T2|| : 5.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.947552 |
| 5 1 | 1 3 | 29 | | 0.235847 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.039212 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.035817 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.035817 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.042990 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.085679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1316 %
Double Excitation Contribution : 3.8684 %
||T1||/||T2|| : 4.9850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.219300 |
| 1 5 | 2 2 | 73 | | 0.448640 |
| 5 1 | 1 3 | 29 | | 0.839746 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057479 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.053172 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.083571 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.041709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5241 %
Double Excitation Contribution : 3.4759 %
||T1||/||T2|| : 5.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.876482 |
| 5 1 | 1 3 | 29 | | -0.420269 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.040151 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.040151 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.078079 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.043771 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.046141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037288
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5947519542 16.1840239341
2 0.6879072389 18.7189081794
3 0.7635405622 20.7769955978
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.668529699431843
@@ 5 2 -105.575374414652018
@@ 5 3 -105.499741091389652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5139 %
Double Excitation Contribution (+/-): 0.1325 % / 0.3536 %
||T1||/||T2|| : 14.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.861198 |
| 5 1 | 1 3 | 29 | | 0.458865 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003253 |
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003252 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003691 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004100 |
| 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.003344 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.005468 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004960 |
| 5 1 1 1 | 2 2 3 3 | 30 28 | (-) 2298 | -0.002875 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007006 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.008620 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004705 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.007182 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003468 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.003392 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006632 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.005736 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008620 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004705 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003099 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.005062 |
| 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | 0.002893 |
| 1 1 5 1 | 1 1 2 2 | 72 14 | (-) 1164 | 0.002907 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003253 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.007355 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003443 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.008060 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.006624 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.002880 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003882 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.002865 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003035 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.002860 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003040 |
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.002846 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004169 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (+) 3497 | -0.003002 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005934 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006290 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.010081 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009272 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.013250 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004781 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005167 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004169 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.002865 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (+) 4145 | -0.003002 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005934 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009272 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.013250 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003040 |
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.002846 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004781 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005167 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006290 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.010081 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003035 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.002860 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.009478 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004249 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.009188 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.012392 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.008516 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.003406 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005581 |
| 7 5 3 5 | 4 2 1 2 | 54 69 | (-) 5766 | 0.003253 |
| 7 5 3 5 | 6 2 1 2 | 56 69 | (-) 5768 | 0.003011 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.005028 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.008313 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005968 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007000 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003496 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (+) 6183 | -0.003535 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003746 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.005139 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006416 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.009478 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004249 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006706 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.006101 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.002832 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.002832 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.002855 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.004895 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004964 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.008895 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004303 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.002943 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003272 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.002984 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.007049 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.005363 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.005644 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.002852 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.008495 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003001 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004234 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.004815 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003413 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004220 |
| 8 6 3 5 | 2 2 1 2 | 40 47 | (+) 9374 | -0.002970 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.004815 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.002855 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.004895 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004964 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.008895 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004303 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.002943 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003272 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.002984 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.007049 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.005363 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.005644 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.002852 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.004815 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.008495 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003001 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004234 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.004815 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003413 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004220 |
| 3 7 5 5 | 2 2 1 2 | 43 47 | (+) 12292 | -0.002970 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004234 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.002789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9649 %
Double Excitation Contribution (+/-): 0.2705 % / 0.7646 %
||T1||/||T2|| : 9.7779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.461015 |
| 1 5 | 2 2 | 73 | | 0.540632 |
| 5 1 | 1 3 | 29 | | 0.690905 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030314 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.025011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7903 %
Double Excitation Contribution (+/-): 0.3284 % / 0.8813 %
||T1||/||T2|| : 9.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.822959 |
| 5 1 | 1 3 | 29 | | -0.523525 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.022012 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.029883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021998
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6237809606 16.9739433822
2 0.6587367181 17.9251379305
3 1.1014272337 29.9713596350
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.639500692969150
@@ 6 2 -105.604544935444480
@@ 6 3 -105.161854419905595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9640 %
Double Excitation Contribution : 3.0360 %
||T1||/||T2|| : 5.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.802744 |
| 6 1 | 1 3 | 17 | | -0.562361 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047451 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.048084 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.038528 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.048808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8892 %
Double Excitation Contribution : 3.1108 %
||T1||/||T2|| : 5.5809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.570345 |
| 6 1 | 1 3 | 17 | | 0.780390 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038858 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.036259 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.052643 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | 0.036020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0368 %
Double Excitation Contribution : 3.9632 %
||T1||/||T2|| : 4.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.866559 |
| 6 1 | 2 3 | 18 | | 0.429131 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.054132 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | 0.047043 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.070427 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.039953 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.058086 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.049353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5949493167 16.1893944430
2 0.6431543260 17.5011194713
3 1.0774631972 29.3192650305
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.668332336854235
@@ 6 2 -105.620127327576981
@@ 6 3 -105.185818456406494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2511 %
Double Excitation Contribution (+/-): 0.1946 % / 0.5544 %
||T1||/||T2|| : 11.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.526513 |
| 6 1 | 1 3 | 17 | | 0.819307 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | -0.017355 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022272 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.017315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1014 %
Double Excitation Contribution (+/-): 0.2266 % / 0.6720 %
||T1||/||T2|| : 10.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.839270 |
| 6 1 | 1 3 | 17 | | 0.503427 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.019424 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.025476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8585 %
Double Excitation Contribution (+/-): 0.3147 % / 0.8269 %
||T1||/||T2|| : 9.3060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | -0.454716 |
| 6 1 | 1 3 | 17 | | 0.216328 |
| 6 1 | 2 3 | 18 | | 0.844396 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.027162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021369
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6237809608 16.9739433861
2 0.6587367181 17.9251379285
3 1.1014272333 29.9713596257
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.639500692823873
@@ 7 2 -105.604544935518447
@@ 7 3 -105.161854420244936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9640 %
Double Excitation Contribution : 3.0360 %
||T1||/||T2|| : 5.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.802744 |
| 7 1 | 1 3 | 17 | | -0.562361 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047451 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.048084 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.038528 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.048808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8892 %
Double Excitation Contribution : 3.1108 %
||T1||/||T2|| : 5.5809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.570345 |
| 7 1 | 1 3 | 17 | | 0.780390 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038858 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.036259 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.052643 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | 0.036020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0368 %
Double Excitation Contribution : 3.9632 %
||T1||/||T2|| : 4.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.866559 |
| 7 1 | 2 3 | 18 | | 0.429131 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.039953 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.058086 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.049353 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | 0.047043 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.054132 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.070427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5949493168 16.1893944454
2 0.6431543261 17.5011194732
3 1.0774631972 29.3192650310
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.668332336767605
@@ 7 2 -105.620127327506111
@@ 7 3 -105.185818456387040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2511 %
Double Excitation Contribution (+/-): 0.1946 % / 0.5544 %
||T1||/||T2|| : 11.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.526513 |
| 7 1 | 1 3 | 17 | | 0.819307 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | -0.017355 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022272 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.017315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1014 %
Double Excitation Contribution (+/-): 0.2266 % / 0.6720 %
||T1||/||T2|| : 10.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.839270 |
| 7 1 | 1 3 | 17 | | 0.503427 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.019424 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.025476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8585 %
Double Excitation Contribution (+/-): 0.3147 % / 0.8269 %
||T1||/||T2|| : 9.3060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | -0.454716 |
| 7 1 | 1 3 | 17 | | 0.216328 |
| 7 1 | 2 3 | 18 | | 0.844396 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.027162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021369
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0161408417 27.6505988541
2 1.0166760542 27.6651627286
3 1.1921303561 32.4395171489
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.247140811916012
@@ 8 2 -105.246605599358787
@@ 8 3 -105.071151297460133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1907 %
Double Excitation Contribution : 2.8093 %
||T1||/||T2|| : 5.8818
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 | 18 | | 0.676692 |
| 7 2 | 1 1 | 10 | | -0.676691 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.035162 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037670 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.035162 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9467 %
Double Excitation Contribution : 3.0533 %
||T1||/||T2|| : 5.6348
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 | 18 | | 0.678733 |
| 7 2 | 1 1 | 10 | | 0.678733 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.035662 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.038034 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.035662 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.038034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6826 %
Double Excitation Contribution : 2.3174 %
||T1||/||T2|| : 6.4925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.986506 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.037213 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.037213 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.039731 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.032606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197669
Printed all double excitations greater than 0.030446
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9924240505 27.0052321375
2 1.0167746400 27.6678453830
3 1.1733715762 31.9290647797
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.270857603078198
@@ 8 2 -105.246507013620359
@@ 8 3 -105.089910077433643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1269 %
Double Excitation Contribution (+/-): 0.2677 % / 0.6054 %
||T1||/||T2|| : 10.6554
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 | 18 | | 0.668718 |
| 7 2 | 1 1 | 10 | | 0.668718 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003960 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004610 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004610 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011932 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.008096 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003960 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008531 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006813 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005463 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004340 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004122 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005545 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004099 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007948 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004099 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | -0.004292 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.004352 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004097 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012747 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004856 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006740 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.003856 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.004425 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005377 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006813 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005463 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008531 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004340 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004122 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005545 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007948 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004292 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004352 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004097 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006740 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.003856 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.004425 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005377 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012747 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004856 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004153 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004689 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006546 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005882 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.015376 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005540 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007883 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.014323 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016673 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.010093 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.012503 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006820 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008272 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007739 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008442 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (+) 9027 | 0.003856 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004759 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.003811 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.017550 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.015494 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008941 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007093 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005762 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005537 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006636 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007704 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005966 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004398 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.014323 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016673 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.010093 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.012503 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006820 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008272 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007739 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.008442 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (+) 9675 | 0.003856 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004759 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011932 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.015376 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005540 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.008096 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007883 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005762 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005537 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004153 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004689 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006546 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005882 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.017550 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006636 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007704 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.003811 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.015494 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008941 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007093 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005966 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.003738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9438 %
Double Excitation Contribution (+/-): 0.3144 % / 0.7418 %
||T1||/||T2|| : 9.6790
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 | 18 | | -0.682700 |
| 7 2 | 1 1 | 10 | | 0.682700 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004190 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | 0.004384 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | 0.004799 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004384 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | -0.004799 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.012513 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.008882 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004190 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | 0.007158 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | -0.005658 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007158 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.005658 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.013323 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | -0.006548 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006873 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | -0.011467 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.010545 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | 0.006574 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.009161 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.006574 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.004755 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004439 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004582 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | 0.004288 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.013282 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004647 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.005055 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006848 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.004675 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | -0.004647 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007158 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005658 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.007158 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005658 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.013323 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006548 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.006873 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.010545 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009161 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | 0.004755 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004439 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004582 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004288 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004647 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.006848 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004675 |
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | 0.004647 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.013282 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.005055 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004384 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004799 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006845 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.006134 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016797 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006480 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.008284 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.015112 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.017739 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.010558 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013149 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007044 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008576 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008092 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008855 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004922 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004263 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.018389 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.016420 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.009528 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007290 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.006056 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005787 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006888 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.008029 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006323 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004781 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.015112 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.017739 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.010558 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.013149 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.007044 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.008576 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.008092 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.008855 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004922 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.012513 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.016797 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | -0.006480 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | 0.008882 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | -0.008284 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.006056 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | -0.005787 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004384 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004799 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.006845 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.006134 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018389 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | -0.006888 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | -0.008029 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004263 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.016420 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.009528 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007290 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.006323 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.004111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3694 %
Double Excitation Contribution (+/-): 0.1409 % / 0.4898 %
||T1||/||T2|| : 12.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.984380 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.018136 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.018136 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.016719 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.015943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015883
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -106.2632816535845848
Iter. 1: Coupled cluster CCSD energy : -106.2717340257126750
Iter. 2: Coupled cluster CCSD energy : -106.2752655246380016
Iter. 3: Coupled cluster CCSD energy : -106.2752238858190736
Iter. 4: Coupled cluster CCSD energy : -106.2752121637135048
Iter. 5: Coupled cluster CCSD energy : -106.2752178778693093
Iter. 6: Coupled cluster CCSD energy : -106.2752179067034746
Iter. 7: Coupled cluster CCSD energy : -106.2752178905058855
Iter. 8: Coupled cluster CCSD energy : -106.2752179081511628
Iter. 9: Coupled cluster CCSD energy : -106.2752179037591276
CCSD energy converged to within 0.10D-07 is -106.275217903759
Final 2-norm of the CC vector function: 2.83456282D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9216706147
Total RSTAR energy: -106.2632816536
Total CCSD energy: -106.2752179038
+--------------------------------------------+
! 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: 13845
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 0.6927982661 18.8519997992
2 0.7129893583 19.4014273655
3 0.8037940425 21.8723485149
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.582419637646481
@@ 1 2 -105.562228545490470
@@ 1 3 -105.471423861305468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2823 %
Double Excitation Contribution : 3.7177 %
||T1||/||T2|| : 5.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.376604 |
| 1 1 | 2 3 | 28 | | 0.230950 |
| 5 5 | 1 2 | 68 | | 0.871331 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.044610 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.041188 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.061482 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.040548 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.040548 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.040569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0053 %
Double Excitation Contribution : 3.9947 %
||T1||/||T2|| : 4.9024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.886268 |
| 5 5 | 1 2 | 68 | | 0.382864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.065511 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.081108 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044322 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3999 %
Double Excitation Contribution : 4.6001 %
||T1||/||T2|| : 4.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.936178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.093550 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.058727 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.051590 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.044493 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.044493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195346
Printed all double excitations greater than 0.042896
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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 0.6013450030 16.3634299198
2 0.6876673451 18.7123803360
3 0.7848908702 21.3579670307
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.673872900744271
@@ 1 2 -105.587550558665470
@@ 1 3 -105.490327033604586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.1891 % / 0.4141 %
||T1||/||T2|| : 12.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.660630 |
| 5 5 | 1 2 | 68 | | 0.706426 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.020306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6495 %
Double Excitation Contribution (+/-): 0.3223 % / 1.0282 %
||T1||/||T2|| : 8.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.720969 |
| 1 1 | 2 3 | 28 | | -0.314124 |
| 5 5 | 1 2 | 68 | | -0.600268 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6354 %
Double Excitation Contribution (+/-): 0.2995 % / 1.0651 %
||T1||/||T2|| : 8.5018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.920032 |
| 5 5 | 1 2 | 68 | | -0.331973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.030407 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.040688 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023363
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.6469301087 17.6038637460
2 0.6713210271 18.2675743979
3 1.0561770010 28.7400381677
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.628287795016462
@@ 2 2 -105.603896876611785
@@ 2 3 -105.219040902766608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2236 %
Double Excitation Contribution : 3.7764 %
||T1||/||T2|| : 5.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.962220 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064290 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.051542 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.049067 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.046846 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044883 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.042120 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7876 %
Double Excitation Contribution : 4.2124 %
||T1||/||T2|| : 4.7686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.959543 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.054711 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.042509 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.094220 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043785 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7120 %
Double Excitation Contribution : 4.2880 %
||T1||/||T2|| : 4.7245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.960031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.055408 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.061737 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.057085 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.043663 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044571 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041415
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.5668060333 15.4235767451
2 0.6597492146 17.9526893603
3 1.0332473041 28.1160893746
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.708411870442944
@@ 2 2 -105.615468689174321
@@ 2 3 -105.241970599701119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2477 %
Double Excitation Contribution (+/-): 0.1350 % / 0.6172 %
||T1||/||T2|| : 11.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.244843 |
| 6 5 | 1 2 | 46 | | 0.936174 |
| 6 5 | 2 2 | 47 | | -0.226787 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022570 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.018730 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.017960 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019858 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7371 %
Double Excitation Contribution (+/-): 0.2795 % / 0.9834 %
||T1||/||T2|| : 8.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.957461 |
| 6 5 | 1 2 | 46 | | 0.226968 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028802 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.023513 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030263 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.024888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7541 %
Double Excitation Contribution (+/-): 0.2981 % / 0.9479 %
||T1||/||T2|| : 8.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.771218 |
| 6 5 | 2 2 | 47 | | -0.588416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.023511 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.042335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022324
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.6469301088 17.6038637483
2 0.6713210273 18.2675744032
3 1.0561770011 28.7400381701
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.628287794931040
@@ 3 2 -105.603896876419000
@@ 3 3 -105.219040902678728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2236 %
Double Excitation Contribution : 3.7764 %
||T1||/||T2|| : 5.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.962220 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064290 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.051542 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.049067 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.042120 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.046846 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044883 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7876 %
Double Excitation Contribution : 4.2124 %
||T1||/||T2|| : 4.7686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.959543 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.054711 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.042509 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.094220 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043804 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7120 %
Double Excitation Contribution : 4.2880 %
||T1||/||T2|| : 4.7245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.960031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.061737 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.043663 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.057085 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.055408 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044571 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041415
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.5668060333 15.4235767451
2 0.6597492148 17.9526893659
3 1.0332473041 28.1160893767
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.708411870442674
@@ 3 2 -105.615468688969187
@@ 3 3 -105.241970599624537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2477 %
Double Excitation Contribution (+/-): 0.1350 % / 0.6172 %
||T1||/||T2|| : 11.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.244843 |
| 7 5 | 1 2 | 46 | | 0.936174 |
| 7 5 | 2 2 | 47 | | -0.226787 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022570 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.018730 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019858 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.017960 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7371 %
Double Excitation Contribution (+/-): 0.2795 % / 0.9834 %
||T1||/||T2|| : 8.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.957461 |
| 7 5 | 1 2 | 46 | | 0.226968 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028802 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.023513 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030263 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.024888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7541 %
Double Excitation Contribution (+/-): 0.2981 % / 0.9479 %
||T1||/||T2|| : 8.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.771218 |
| 7 5 | 2 2 | 47 | | -0.588416 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.023511 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.042335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022324
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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 1.0428156550 28.3764574476
2 1.0460512655 28.4645028890
3 1.2047236497 32.7821980988
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.232402248788716
@@ 4 2 -105.229166638253758
@@ 4 3 -105.070494254060478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0225 %
Double Excitation Contribution : 3.9775 %
||T1||/||T2|| : 4.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.691164 |
| 3 2 | 1 1 | 10 | | 0.691164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045322 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.041891 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.041400 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045322 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.041891 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.041400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195982
Printed all double excitations greater than 0.039888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9595 %
Double Excitation Contribution : 4.0405 %
||T1||/||T2|| : 4.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.691051 |
| 3 2 | 1 1 | 10 | | 0.691051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.044993 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.041516 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.044993 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.041516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5604 %
Double Excitation Contribution : 6.4396 %
||T1||/||T2|| : 3.8117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.962861 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.076357 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.062328 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.103172 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.054187 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.054187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.193453
Printed all double excitations greater than 0.050753
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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 1.0294872360 28.0137727186
2 1.0474982120 28.5038763068
3 1.1960978688 32.5474786595
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.245730667737192
@@ 4 2 -105.227719691728112
@@ 4 3 -105.079120035000940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7801 %
Double Excitation Contribution (+/-): 0.2947 % / 0.9252 %
||T1||/||T2|| : 8.9986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.699004 |
| 3 2 | 1 1 | 10 | | 0.699004 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023338 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6775 %
Double Excitation Contribution (+/-): 0.3024 % / 1.0201 %
||T1||/||T2|| : 8.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.700794 |
| 3 2 | 1 1 | 10 | | 0.700794 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023331 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.023331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7850 %
Double Excitation Contribution (+/-): 0.2224 % / 0.9927 %
||T1||/||T2|| : 9.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.986993 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.027438 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.025105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022046
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
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 0.6570755671 17.8799357105
2 0.7008947966 19.0723176018
3 0.7759203927 21.1138679232
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.618142336688550
@@ 5 2 -105.574323107131846
@@ 5 3 -105.499297511018398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9079 %
Double Excitation Contribution : 4.0921 %
||T1||/||T2|| : 4.8412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.933042 |
| 5 1 | 1 3 | 29 | | 0.264092 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.047679 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.059430 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100734 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.041262 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.041262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3288 %
Double Excitation Contribution : 4.6712 %
||T1||/||T2|| : 4.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.244821 |
| 1 5 | 2 2 | 73 | | 0.479655 |
| 5 1 | 1 3 | 29 | | 0.810547 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.063558 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.057469 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.089112 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.053497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195273
Printed all double excitations greater than 0.043226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8060 %
Double Excitation Contribution : 4.1940 %
||T1||/||T2|| : 4.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.852461 |
| 5 1 | 1 3 | 29 | | -0.455368 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.041846 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.041846 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.091367 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.045806 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.051601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040958
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
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 0.5939373149 16.1618564716
2 0.6875115114 18.7081398841
3 0.7655643338 20.8320652237
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.681280588885912
@@ 5 2 -105.587706392409117
@@ 5 3 -105.509653569986028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4003 %
Double Excitation Contribution (+/-): 0.1223 % / 0.4773 %
||T1||/||T2|| : 12.8745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.859215 |
| 5 1 | 1 3 | 29 | | 0.461175 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003447 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004063 |
| 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.003261 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.007910 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004696 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008138 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.008638 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004589 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006406 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003202 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.003990 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006844 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006050 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008638 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004589 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003495 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004340 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009065 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003567 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009186 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007648 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003464 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003751 |
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003323 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004839 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006975 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.005865 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.011067 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008641 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014656 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004332 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005505 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004839 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006975 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008641 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014656 |
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003323 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004332 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005505 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.005865 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.011067 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003751 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.010553 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004316 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.010819 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014018 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009621 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004257 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003575 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006075 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004323 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009152 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006414 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006765 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003863 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004195 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009475 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003658 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007463 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.010553 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004316 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007001 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.007915 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004193 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003335 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007470 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008144 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.008592 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003913 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004514 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005223 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.009657 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.007601 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007706 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003567 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.008779 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003515 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004374 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005330 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004486 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004052 |
| 5 6 2 5 | 4 6 1 2 | 28 51 | (-) 9582 | 0.003109 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005330 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004193 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003335 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007470 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008144 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.008592 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003913 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004514 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005223 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.009657 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.007601 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007706 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003567 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005330 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.008779 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003515 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004374 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005330 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004486 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004052 |
| 5 7 3 5 | 4 6 1 2 | 31 51 | (-) 12500 | 0.003109 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004374 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.003098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8347 %
Double Excitation Contribution (+/-): 0.2228 % / 0.9425 %
||T1||/||T2|| : 9.2096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.457182 |
| 1 5 | 2 2 | 73 | | 0.562779 |
| 5 1 | 1 3 | 29 | | 0.674633 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.031483 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6725 %
Double Excitation Contribution (+/-): 0.2756 % / 1.0519 %
||T1||/||T2|| : 8.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.804764 |
| 5 1 | 1 3 | 29 | | -0.544691 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.036263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023043
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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 0.6207485066 16.8914261113
2 0.6586699462 17.9233209737
3 1.1001815431 29.9374626704
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.654469397143373
@@ 6 2 -105.616547957554090
@@ 6 3 -105.175036360645947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9731 %
Double Excitation Contribution : 4.0269 %
||T1||/||T2|| : 4.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.806955 |
| 6 1 | 1 3 | 17 | | -0.547569 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062617 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.052979 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.059701 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.044384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2736 %
Double Excitation Contribution : 3.7264 %
||T1||/||T2|| : 5.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.557508 |
| 6 1 | 1 3 | 17 | | 0.784608 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.045477 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.041369 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9090 %
Double Excitation Contribution : 5.0910 %
||T1||/||T2|| : 4.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.806989 |
| 6 1 | 2 3 | 18 | | 0.516331 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053972 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060724 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.070904 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.060530 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.054218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045126
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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 0.5933741243 16.1465312762
2 0.6416167252 17.4592792246
3 1.0748727658 29.2487758073
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.681843779471819
@@ 6 2 -105.633601178571581
@@ 6 3 -105.200345137948133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1162 %
Double Excitation Contribution (+/-): 0.1669 % / 0.7169 %
||T1||/||T2|| : 10.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.544471 |
| 6 1 | 1 3 | 17 | | 0.806835 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.026246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9155 %
Double Excitation Contribution (+/-): 0.1980 % / 0.8865 %
||T1||/||T2|| : 9.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.827185 |
| 6 1 | 1 3 | 17 | | 0.518234 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023641 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.033947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5269 %
Double Excitation Contribution (+/-): 0.2648 % / 1.2083 %
||T1||/||T2|| : 8.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | -0.378871 |
| 6 1 | 1 3 | 17 | | 0.229064 |
| 6 1 | 2 3 | 18 | | 0.875432 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.048608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024274
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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 0.6207485067 16.8914261134
2 0.6586699463 17.9233209758
3 1.1001815432 29.9374626732
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.654469397065611
@@ 7 2 -105.616547957476641
@@ 7 3 -105.175036360543075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9731 %
Double Excitation Contribution : 4.0269 %
||T1||/||T2|| : 4.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.806955 |
| 7 1 | 1 3 | 17 | | -0.547569 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062617 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.052979 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.059701 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.044384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2736 %
Double Excitation Contribution : 3.7264 %
||T1||/||T2|| : 5.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.557508 |
| 7 1 | 1 3 | 17 | | 0.784608 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.045477 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.041369 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9090 %
Double Excitation Contribution : 5.0910 %
||T1||/||T2|| : 4.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.806989 |
| 7 1 | 2 3 | 18 | | 0.516331 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053972 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060724 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.060530 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.054218 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.070904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045126
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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 0.5933741243 16.1465312759
2 0.6416167253 17.4592792282
3 1.0748727659 29.2487758089
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.681843779483216
@@ 7 2 -105.633601178441097
@@ 7 3 -105.200345137891105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1162 %
Double Excitation Contribution (+/-): 0.1669 % / 0.7169 %
||T1||/||T2|| : 10.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.544471 |
| 7 1 | 1 3 | 17 | | 0.806835 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.026246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9155 %
Double Excitation Contribution (+/-): 0.1980 % / 0.8865 %
||T1||/||T2|| : 9.5503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.827185 |
| 7 1 | 1 3 | 17 | | 0.518234 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023641 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.033947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5269 %
Double Excitation Contribution (+/-): 0.2648 % / 1.2083 %
||T1||/||T2|| : 8.1782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | -0.378871 |
| 7 1 | 1 3 | 17 | | 0.229064 |
| 7 1 | 2 3 | 18 | | 0.875432 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.048608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024274
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
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 1.0130221549 27.5657350710
2 1.0149736959 27.6188392032
3 1.1847043694 32.2374457719
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.262195748828375
@@ 8 2 -105.260244207818815
@@ 8 3 -105.090513534324643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8760 %
Double Excitation Contribution : 4.1240 %
||T1||/||T2|| : 4.8216
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 | 18 | | 0.673109 |
| 7 2 | 1 1 | 10 | | 0.673109 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.049934 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.049934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7613 %
Double Excitation Contribution : 3.2387 %
||T1||/||T2|| : 5.4659
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 | 18 | | 0.673705 |
| 7 2 | 1 1 | 10 | | -0.673705 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009050 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.011443 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | -0.007952 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.009767 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.007757 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.008181 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.008839 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.007757 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.010293 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.011443 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | 0.007952 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.009767 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.008181 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.008839 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.007757 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.007757 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.010293 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009050 |
| 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | 0.007986 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.008394 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.019142 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | -0.012918 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019142 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.012918 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.007703 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007703 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | -0.014546 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | 0.016692 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.011844 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.021436 |
| 5 3 2 1 | 8 2 1 2 | 32 9 | 2908 | -0.007685 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007723 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.009132 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008823 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.011606 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.007649 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007267 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011606 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | 3754 | -0.009378 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | 0.010612 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | 0.014354 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | -0.009443 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011896 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.014354 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.009443 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | -0.007986 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.008394 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019142 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.012918 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.019142 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | 0.012918 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007703 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.007703 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.011606 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | 0.014546 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | -0.016692 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.011844 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.021436 |
| 5 2 3 1 | 5 2 1 2 | 32 9 | 5823 | 0.007685 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007723 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.009132 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008823 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.007649 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007267 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011606 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.014354 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.009443 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | 6828 | 0.009378 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | -0.010612 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | 0.014354 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | -0.009443 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011896 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011443 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.010164 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | -0.007952 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.027436 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010910 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | 0.014453 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.007757 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.034578 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.025705 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009767 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.017040 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.018136 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | -0.009615 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.034498 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.034634 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.019179 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010293 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.017175 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | 9009 | -0.008638 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | 9010 | 0.008491 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.015714 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | 0.014692 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.007757 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007825 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.012975 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007657 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | -0.007952 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.034578 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.025705 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009767 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.017040 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.018136 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | 0.009615 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.027436 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010910 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | -0.014453 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.007757 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | 9657 | 0.008638 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | 9658 | -0.008491 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011443 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.010164 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.034498 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.015714 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | -0.014692 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.007757 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007825 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.034634 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.019179 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010293 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.017175 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.012975 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.007199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6168 %
Double Excitation Contribution : 4.3832 %
||T1||/||T2|| : 4.6706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.975560 |
+-----------------------------------------------------------------------------+
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.048596 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.062257 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.062257 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.046916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041872
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9913172492 26.9751145428
2 1.0124621008 27.5504952229
3 1.1653137128 31.7097991636
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.283900654526008
@@ 8 2 -105.262755802958893
@@ 8 3 -105.109904190978682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0690 %
Double Excitation Contribution (+/-): 0.2241 % / 0.7068 %
||T1||/||T2|| : 10.3157
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 | 18 | | 0.666876 |
| 6 3 | 2 1 | 19 | | -0.200834 |
| 7 2 | 1 1 | 10 | | 0.666876 |
| 7 2 | 2 1 | 11 | | -0.200834 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004174 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004232 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004232 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009345 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006768 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004174 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.004180 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009399 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006445 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006690 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006236 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003984 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007693 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006378 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006334 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004144 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.010758 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004144 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.004420 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004471 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005044 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.011988 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004092 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006912 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004612 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005438 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006630 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004254 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.004180 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006690 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006236 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009399 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006445 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003984 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005044 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007693 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006378 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006334 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.010758 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.004420 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004471 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006912 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004612 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006630 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004254 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.011988 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004092 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005438 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005854 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005365 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005052 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003917 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.013556 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005451 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007124 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003914 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012866 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016804 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008981 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.012607 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.004867 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006126 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008377 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007244 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.008861 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004751 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.016261 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.016926 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.009387 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005260 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008505 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004227 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004239 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004196 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006873 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007115 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006295 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003917 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012866 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016804 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008981 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.012607 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.004867 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006126 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008377 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007244 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.008861 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004751 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.009345 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.013556 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005451 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006768 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007124 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003914 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004227 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004239 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004196 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005854 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005365 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005052 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.016261 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006873 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007115 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.016926 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.009387 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005260 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008505 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.003859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6801 %
Double Excitation Contribution (+/-): 0.2680 % / 1.0519 %
||T1||/||T2|| : 8.6466
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 | 18 | | -0.679676 |
| 7 2 | 1 1 | 10 | | 0.679676 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.026510 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.026510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5958 %
Double Excitation Contribution (+/-): 0.1292 % / 1.2750 %
||T1||/||T2|| : 8.3793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.981244 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037332 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.037332 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.024071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023700
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -106.2752179037591276
Iter. 1: Coupled cluster CC3 energy : -106.2827881680406534
Iter. 2: Coupled cluster CC3 energy : -106.2829529224734557
Iter. 3: Coupled cluster CC3 energy : -106.2830708156847663
Iter. 4: Coupled cluster CC3 energy : -106.2830818997203579
Iter. 5: Coupled cluster CC3 energy : -106.2830790699224224
Iter. 6: Coupled cluster CC3 energy : -106.2830792969691487
Iter. 7: Coupled cluster CC3 energy : -106.2830793716101851
Iter. 8: Coupled cluster CC3 energy : -106.2830793586580853
Iter. 9: Coupled cluster CC3 energy : -106.2830793591996752
CC3 energy converged to within 0.10D-07 is -106.283079359200
Final 2-norm of the CC vector function: 7.15467616D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9216706147
Total RSTAR energy: -106.2752179038
Total CC3 energy: -106.2830793592
+--------------------------------------------+
! 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: 13845
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= 0.803794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6920829516 18.8325351023
2 0.7110053102 19.3474386701
3 0.8018969913 21.8207271259
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.590996407558123
@@ 1 2 -105.572074049037866
@@ 1 3 -105.481182367941457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4442 %
Double Excitation Contribution : 4.5558 %
||T1||/||T2|| : 4.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.388997 |
| 1 1 | 2 3 | 28 | | 0.229817 |
| 5 5 | 1 2 | 68 | | 0.861499 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048390 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045867 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069319 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044676 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044676 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0781 %
Double Excitation Contribution : 4.9219 %
||T1||/||T2|| : 4.3951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.870994 |
| 5 5 | 1 2 | 68 | | 0.407255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076675 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094923 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047464 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2034 %
Double Excitation Contribution : 5.7966 %
||T1||/||T2|| : 4.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.931353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.109668 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.069111 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057508 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.048615 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.048615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.194117
Printed all double excitations greater than 0.048152
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= 0.801897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692081 18.832477
2 0.711003 19.347367
3 0.801896 21.820692
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 -105.481183667134317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4442 %
Double Excitation Contribution : 4.5558 %
||T1||/||T2|| : 4.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.389014 |
| 1 1 | 2 3 | 28 | | 0.229819 |
| 5 5 | 1 2 | 68 | | 0.861491 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048388 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045867 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069318 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044676 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044676 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0781 %
Double Excitation Contribution : 4.9219 %
||T1||/||T2|| : 4.3951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.870995 |
| 5 5 | 1 2 | 68 | | 0.407253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076675 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094923 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047464 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2034 %
Double Excitation Contribution : 5.7966 %
||T1||/||T2|| : 4.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.931353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.109668 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.069111 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057508 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.048615 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.048615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.194117
Printed all double excitations greater than 0.048152
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= 0.711003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692072 18.832243
2 0.710988 19.346963
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.572091533884958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4685 %
Double Excitation Contribution : 4.5315 %
||T1||/||T2|| : 4.5899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.388100 |
| 1 1 | 2 3 | 28 | | 0.229799 |
| 5 5 | 1 2 | 68 | | 0.862042 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048322 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045713 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069084 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044597 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044597 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195416
Printed all double excitations greater than 0.042575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1058 %
Double Excitation Contribution : 4.8942 %
||T1||/||T2|| : 4.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.871973 |
| 5 5 | 1 2 | 68 | | 0.405482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076345 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.094386 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047355 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044246
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692073 18.832260
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.591006504047698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4729 %
Double Excitation Contribution : 4.5271 %
||T1||/||T2|| : 4.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.388121 |
| 1 1 | 2 3 | 28 | | 0.229822 |
| 5 5 | 1 2 | 68 | | 0.862053 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.048291 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045686 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.069033 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.044578 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.044578 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.044333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042554
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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= 0.784891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6021203636 16.3845285556
2 0.6868195333 18.6893102045
3 0.7837345047 21.3265007249
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.680958995561483
@@ 1 2 -105.596259825865346
@@ 1 3 -105.499344854541363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2782 %
Double Excitation Contribution (+/-): 0.2420 % / 0.4799 %
||T1||/||T2|| : 11.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.664132 |
| 5 5 | 1 2 | 68 | | 0.702670 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2709 %
Double Excitation Contribution (+/-): 0.4160 % / 1.3131 %
||T1||/||T2|| : 7.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.712086 |
| 1 1 | 2 3 | 28 | | -0.309938 |
| 5 5 | 1 2 | 68 | | -0.609928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026434 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047583 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2681 %
Double Excitation Contribution (+/-): 0.3802 % / 1.3517 %
||T1||/||T2|| : 7.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.920031 |
| 5 5 | 1 2 | 68 | | -0.328024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.036637 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.047630 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.028701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026320
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= 0.783735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602119 16.384490
2 0.686817 18.689237
3 0.783732 21.326429
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.499347478056535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2782 %
Double Excitation Contribution (+/-): 0.2420 % / 0.4799 %
||T1||/||T2|| : 11.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.664134 |
| 5 5 | 1 2 | 68 | | 0.702668 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2709 %
Double Excitation Contribution (+/-): 0.4160 % / 1.3131 %
||T1||/||T2|| : 7.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.712085 |
| 1 1 | 2 3 | 28 | | -0.309939 |
| 5 5 | 1 2 | 68 | | -0.609929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026434 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047583 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2681 %
Double Excitation Contribution (+/-): 0.3802 % / 1.3517 %
||T1||/||T2|| : 7.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.920031 |
| 5 5 | 1 2 | 68 | | -0.328023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.036637 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.047630 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.028701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026320
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= 0.686817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602072 16.383206
2 0.686819 18.689299
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.596260239604646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2815 %
Double Excitation Contribution (+/-): 0.2403 % / 0.4782 %
||T1||/||T2|| : 11.7552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.664052 |
| 5 5 | 1 2 | 68 | | 0.702771 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2827 %
Double Excitation Contribution (+/-): 0.4132 % / 1.3041 %
||T1||/||T2|| : 7.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.712324 |
| 1 1 | 2 3 | 28 | | -0.310019 |
| 5 5 | 1 2 | 68 | | -0.609704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026294 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.047301 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198275
Printed all double excitations greater than 0.026209
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602034 16.382187
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.681045043886741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2843 %
Double Excitation Contribution (+/-): 0.2388 % / 0.4769 %
||T1||/||T2|| : 11.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.664068 |
| 5 5 | 1 2 | 68 | | 0.702779 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.024153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016920
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 1.056177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6471277228 17.6092410989
2 0.6703425530 18.2409487608
3 1.0537740971 28.6746518264
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.635951636366940
@@ 2 2 -105.612736806241756
@@ 2 3 -105.229305262108696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4279 %
Double Excitation Contribution : 4.5721 %
||T1||/||T2|| : 4.5685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956316 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.054043 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048987 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046248 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6150 %
Double Excitation Contribution : 5.3850 %
||T1||/||T2|| : 4.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.954860 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.065562 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.047418 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047895 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194540
Printed all double excitations greater than 0.046411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4296 %
Double Excitation Contribution : 5.5704 %
||T1||/||T2|| : 4.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.953800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.066707 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.073409 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.065512 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.051542 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047204
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= 1.053774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647126 17.609193
2 0.670341 18.240899
3 1.053772 28.674607
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.229306899102895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4279 %
Double Excitation Contribution : 4.5721 %
||T1||/||T2|| : 4.5685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956315 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.054043 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048987 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046248 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6150 %
Double Excitation Contribution : 5.3850 %
||T1||/||T2|| : 4.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.954854 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.065561 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.047417 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047895 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194540
Printed all double excitations greater than 0.046411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4296 %
Double Excitation Contribution : 5.5704 %
||T1||/||T2|| : 4.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.953800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.066707 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.073409 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.065512 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | 0.051542 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047204
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= 0.670341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646992 17.605542
2 0.670339 18.240853
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.612740339323821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5167 %
Double Excitation Contribution : 4.4833 %
||T1||/||T2|| : 4.6157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956671 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074393 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057943 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052617 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.053260 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048639 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045893 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7629 %
Double Excitation Contribution : 5.2371 %
||T1||/||T2|| : 4.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.954706 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.063959 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | -0.046800 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.110797 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047555 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045769
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646987 17.605407
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.636092522032826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5210 %
Double Excitation Contribution : 4.4790 %
||T1||/||T2|| : 4.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956694 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074328 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057899 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052593 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.053224 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048622 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045875 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042327
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 1.033247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5679635266 15.4550737407
2 0.6593056152 17.9406184073
3 1.0314360656 28.0668030690
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.715115832558354
@@ 2 2 -105.623773743986874
@@ 2 3 -105.251643293603195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7339 %
||T1||/||T2|| : 10.5196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.241296 |
| 6 5 | 1 2 | 46 | | 0.935868 |
| 6 5 | 2 2 | 47 | | -0.228679 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019524 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021751 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.023289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3875 %
Double Excitation Contribution (+/-): 0.3617 % / 1.2509 %
||T1||/||T2|| : 7.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.956701 |
| 6 5 | 1 2 | 46 | | 0.222849 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.034329 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.026217 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2881 %
Double Excitation Contribution (+/-): 0.4195 % / 1.2924 %
||T1||/||T2|| : 7.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.765129 |
| 6 5 | 2 2 | 47 | | -0.593121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.027865 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026168
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= 1.031436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567961 15.455006
2 0.659301 17.940498
3 1.031433 28.066716
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.251646499133102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7339 %
||T1||/||T2|| : 10.5196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.241299 |
| 6 5 | 1 2 | 46 | | 0.935868 |
| 6 5 | 2 2 | 47 | | -0.228678 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019524 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021751 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.023289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3875 %
Double Excitation Contribution (+/-): 0.3617 % / 1.2509 %
||T1||/||T2|| : 7.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.956700 |
| 6 5 | 1 2 | 46 | | 0.222855 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.034329 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.026217 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2881 %
Double Excitation Contribution (+/-): 0.4195 % / 1.2924 %
||T1||/||T2|| : 7.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.765129 |
| 6 5 | 2 2 | 47 | | -0.593123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.027865 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026168
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= 0.659301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567814 15.451000
2 0.659263 17.939458
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.623816389764073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1196 %
Double Excitation Contribution (+/-): 0.1588 % / 0.7216 %
||T1||/||T2|| : 10.6107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.241915 |
| 6 5 | 1 2 | 46 | | 0.935887 |
| 6 5 | 2 2 | 47 | | -0.228278 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025811 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020933 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019403 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021609 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4281 %
Double Excitation Contribution (+/-): 0.3521 % / 1.2198 %
||T1||/||T2|| : 7.9132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.956626 |
| 6 5 | 1 2 | 46 | | 0.223995 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.033590 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | (-) 1203 | 0.025934 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.035570 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.027190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025075
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567786 15.450233
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.715293728094409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1225 %
Double Excitation Contribution (+/-): 0.1582 % / 0.7193 %
||T1||/||T2|| : 10.6283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.241921 |
| 6 5 | 1 2 | 46 | | 0.935919 |
| 6 5 | 2 2 | 47 | | -0.228207 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025730 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020878 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019378 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021582 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018735
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 1.056177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6471277228 17.6092410987
2 0.6703425529 18.2409487597
3 1.0537740971 28.6746518257
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.635951636373662
@@ 3 2 -105.612736806284630
@@ 3 3 -105.229305262136762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4279 %
Double Excitation Contribution : 4.5721 %
||T1||/||T2|| : 4.5685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956316 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046248 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.054043 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048987 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6150 %
Double Excitation Contribution : 5.3850 %
||T1||/||T2|| : 4.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.954860 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.065562 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.047418 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048168 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194540
Printed all double excitations greater than 0.046411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4296 %
Double Excitation Contribution : 5.5704 %
||T1||/||T2|| : 4.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.953800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.073409 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.051542 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.065512 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.066707 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047204
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= 1.053774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647126 17.609193
2 0.670341 18.240899
3 1.053772 28.674607
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.229306899131032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4279 %
Double Excitation Contribution : 4.5721 %
||T1||/||T2|| : 4.5685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956315 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.075859 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.058941 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.053040 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046248 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.054043 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048987 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6150 %
Double Excitation Contribution : 5.3850 %
||T1||/||T2|| : 4.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.954854 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.065561 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.047417 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.113406 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048167 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194540
Printed all double excitations greater than 0.046411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4296 %
Double Excitation Contribution : 5.5704 %
||T1||/||T2|| : 4.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.953800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.073409 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | 0.051542 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.065512 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.066707 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054658 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047204
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= 0.670341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646992 17.605542
2 0.670339 18.240853
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.612740339338984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5167 %
Double Excitation Contribution : 4.4833 %
||T1||/||T2|| : 4.6157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956671 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074393 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057943 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052617 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045893 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.053260 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048639 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7629 %
Double Excitation Contribution : 5.2371 %
||T1||/||T2|| : 4.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.954706 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.063959 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | -0.046800 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.110797 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.047799 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.047555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045769
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646987 17.605407
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.636092522031646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5210 %
Double Excitation Contribution : 4.4790 %
||T1||/||T2|| : 4.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956694 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074328 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.057899 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.052593 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045875 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.053224 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048622 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042327
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 1.033247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5679635266 15.4550737406
2 0.6593056152 17.9406184064
3 1.0314360656 28.0668030685
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.715115832560798
@@ 3 2 -105.623773744023268
@@ 3 3 -105.251643293618770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7339 %
||T1||/||T2|| : 10.5196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.241296 |
| 7 5 | 1 2 | 46 | | 0.935868 |
| 7 5 | 2 2 | 47 | | -0.228679 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021751 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019524 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.023289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3875 %
Double Excitation Contribution (+/-): 0.3617 % / 1.2509 %
||T1||/||T2|| : 7.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.956701 |
| 7 5 | 1 2 | 46 | | 0.222849 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.034329 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.026217 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2881 %
Double Excitation Contribution (+/-): 0.4195 % / 1.2924 %
||T1||/||T2|| : 7.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.765129 |
| 7 5 | 2 2 | 47 | | -0.593121 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.027865 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026168
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= 1.031436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567961 15.455006
2 0.659301 17.940498
3 1.031433 28.066716
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.251646499148876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7339 %
||T1||/||T2|| : 10.5196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.241299 |
| 7 5 | 1 2 | 46 | | 0.935868 |
| 7 5 | 2 2 | 47 | | -0.228678 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.026294 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.021258 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021751 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019524 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.023289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3875 %
Double Excitation Contribution (+/-): 0.3617 % / 1.2509 %
||T1||/||T2|| : 7.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.956700 |
| 7 5 | 1 2 | 46 | | 0.222855 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.034329 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.026217 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.036366 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2881 %
Double Excitation Contribution (+/-): 0.4195 % / 1.2924 %
||T1||/||T2|| : 7.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.765129 |
| 7 5 | 2 2 | 47 | | -0.593123 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.027865 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.057232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026168
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= 0.659301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567814 15.451000
2 0.659263 17.939458
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.623816389775243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1196 %
Double Excitation Contribution (+/-): 0.1588 % / 0.7216 %
||T1||/||T2|| : 10.6107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.241915 |
| 7 5 | 1 2 | 46 | | 0.935887 |
| 7 5 | 2 2 | 47 | | -0.228278 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025811 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020933 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021609 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019403 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4281 %
Double Excitation Contribution (+/-): 0.3521 % / 1.2198 %
||T1||/||T2|| : 7.9132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.956626 |
| 7 5 | 1 2 | 46 | | 0.223995 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.033590 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | (-) 1203 | 0.025934 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.035570 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.027190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025075
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567786 15.450233
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.715293728096725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1225 %
Double Excitation Contribution (+/-): 0.1582 % / 0.7193 %
||T1||/||T2|| : 10.6283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.241921 |
| 7 5 | 1 2 | 46 | | 0.935919 |
| 7 5 | 2 2 | 47 | | -0.228207 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.025730 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | (-) 3713 | -0.020878 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021582 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019378 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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= 1.204724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0409268823 28.3250613301
2 1.0443162877 28.4172917425
3 1.1913535305 32.4183786473
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.242152476850038
@@ 4 2 -105.238763071455324
@@ 4 3 -105.091725828736401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8353 %
Double Excitation Contribution : 5.1647 %
||T1||/||T2|| : 4.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.686888 |
| 3 2 | 1 1 | 10 | | 0.686888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.055343 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047680 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050323 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.055343 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047680 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.050323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194767
Printed all double excitations greater than 0.045452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7122 %
Double Excitation Contribution : 5.2878 %
||T1||/||T2|| : 4.2322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.686535 |
| 3 2 | 1 1 | 10 | | 0.686535 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054893 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050338 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054893 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.050338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2332 %
Double Excitation Contribution : 42.7668 %
||T1||/||T2|| : 1.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.753637 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.425145 |
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.134489 |
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.134489 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.353199 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.135124 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.135124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.151305
Printed all double excitations greater than 0.130793
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= 1.191354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040927 28.325067
2 1.044315 28.417256
3 1.191510 32.422646
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= 1.191510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040927 28.325071
2 1.044315 28.417260
3 1.191509 32.422599
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.091570726826475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8404 %
Double Excitation Contribution : 5.1596 %
||T1||/||T2|| : 4.2874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.686907 |
| 3 2 | 1 1 | 10 | | 0.686907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.055298 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047647 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050289 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.055298 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047647 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.050289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194772
Printed all double excitations greater than 0.045429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7183 %
Double Excitation Contribution : 5.2817 %
||T1||/||T2|| : 4.2348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.686556 |
| 3 2 | 1 1 | 10 | | 0.686556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054835 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.050293 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054835 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.050293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194647
Printed all double excitations greater than 0.045964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7216 %
Double Excitation Contribution : 42.2784 %
||T1||/||T2|| : 1.1684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.756852 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.422039 |
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.133637 |
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.133637 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.351150 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.134581 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.134581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.151949
Printed all double excitations greater than 0.130044
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= 1.044315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040933 28.325215
2 1.044316 28.417275
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 -105.238763686143443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9024 %
Double Excitation Contribution : 5.0976 %
||T1||/||T2|| : 4.3147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.687130 |
| 3 2 | 1 1 | 10 | | 0.687130 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054733 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047365 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049771 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.054733 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047365 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.049771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7834 %
Double Excitation Contribution : 5.2166 %
||T1||/||T2|| : 4.2626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.686793 |
| 3 2 | 1 1 | 10 | | 0.686793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054289 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049790 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.054289 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.049790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194714
Printed all double excitations greater than 0.045680
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.040933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040930 28.325141
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.242149563735936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9024 %
Double Excitation Contribution : 5.0976 %
||T1||/||T2|| : 4.3147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.687130 |
| 3 2 | 1 1 | 10 | | 0.687130 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.054733 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.047365 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.049771 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.054733 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.047365 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.049771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045156
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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= 1.196098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0282589690 27.9803498733
2 1.0457168528 28.4554030569
3 1.1948039750 32.5122700194
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.254820390180157
@@ 4 2 -105.237362506380009
@@ 4 3 -105.088275384197132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3771 %
Double Excitation Contribution (+/-): 0.4041 % / 1.2188 %
||T1||/||T2|| : 7.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.697660 |
| 3 2 | 1 1 | 10 | | 0.697660 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028436 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025654 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028436 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2292 %
Double Excitation Contribution (+/-): 0.4168 % / 1.3540 %
||T1||/||T2|| : 7.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.699186 |
| 3 2 | 1 1 | 10 | | 0.699186 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028600 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1287 %
Double Excitation Contribution (+/-): 0.3494 % / 1.5219 %
||T1||/||T2|| : 7.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.984038 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.038124 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.038124 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.032026 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.027455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027359
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= 1.194804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028256 27.980257
2 1.045713 28.455309
3 1.194802 32.512229
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.088276876352936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3771 %
Double Excitation Contribution (+/-): 0.4041 % / 1.2188 %
||T1||/||T2|| : 7.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.697660 |
| 3 2 | 1 1 | 10 | | 0.697660 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028436 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025654 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028436 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2292 %
Double Excitation Contribution (+/-): 0.4168 % / 1.3540 %
||T1||/||T2|| : 7.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.699186 |
| 3 2 | 1 1 | 10 | | 0.699186 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028600 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1287 %
Double Excitation Contribution (+/-): 0.3494 % / 1.5219 %
||T1||/||T2|| : 7.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.984038 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.038124 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.038124 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.032026 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.027455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027359
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= 1.045713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028234 27.979664
2 1.045723 28.455578
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.237356084694753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3992 %
Double Excitation Contribution (+/-): 0.3977 % / 1.2031 %
||T1||/||T2|| : 7.8403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.697736 |
| 3 2 | 1 1 | 10 | | 0.697736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028148 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025398 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028148 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2540 %
Double Excitation Contribution (+/-): 0.4101 % / 1.3359 %
||T1||/||T2|| : 7.5016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.699275 |
| 3 2 | 1 1 | 10 | | 0.699275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028298 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.028298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026427
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028230 27.979566
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.254849210809894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4013 %
Double Excitation Contribution (+/-): 0.3971 % / 1.2016 %
||T1||/||T2|| : 7.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.697744 |
| 3 2 | 1 1 | 10 | | 0.697744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.028122 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.025378 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.028122 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.025378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025288
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
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= 0.775920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6560963000 17.8532884984
2 0.6995075782 19.0345694670
3 0.7749623715 21.0877988404
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.626983059184610
@@ 5 2 -105.583571781043787
@@ 5 3 -105.508116987654020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1179 %
Double Excitation Contribution : 4.8821 %
||T1||/||T2|| : 4.4140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.928618 |
| 5 1 | 1 3 | 29 | | 0.264989 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052244 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063615 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113934 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046992 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195057
Printed all double excitations greater than 0.044191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2205 %
Double Excitation Contribution : 5.7795 %
||T1||/||T2|| : 4.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.253370 |
| 1 5 | 2 2 | 73 | | 0.464165 |
| 5 1 | 1 3 | 29 | | 0.810056 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073860 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064374 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101538 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7910 %
Double Excitation Contribution : 5.2090 %
||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 | 2 2 | 73 | | 0.856703 |
| 5 1 | 1 3 | 29 | | -0.437448 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.046204 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.046204 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.104255 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.052159 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045647
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= 0.774962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656096 17.853286
2 0.699507 19.034557
3 0.774962 21.087787
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 -105.508117428321697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1179 %
Double Excitation Contribution : 4.8821 %
||T1||/||T2|| : 4.4140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.928618 |
| 5 1 | 1 3 | 29 | | 0.264988 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052244 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063615 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113934 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046992 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195057
Printed all double excitations greater than 0.044191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2205 %
Double Excitation Contribution : 5.7795 %
||T1||/||T2|| : 4.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.253367 |
| 1 5 | 2 2 | 73 | | 0.464166 |
| 5 1 | 1 3 | 29 | | 0.810056 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073861 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064374 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101538 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7910 %
Double Excitation Contribution : 5.2090 %
||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 | 2 2 | 73 | | 0.856703 |
| 5 1 | 1 3 | 29 | | -0.437448 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.046204 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.046204 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.104255 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.052159 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045647
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= 0.699507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656107 17.853584
2 0.699515 19.034777
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -105.583564137518806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1362 %
Double Excitation Contribution : 4.8638 %
||T1||/||T2|| : 4.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.928708 |
| 5 1 | 1 3 | 29 | | 0.265040 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052148 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063514 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113601 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046867 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2475 %
Double Excitation Contribution : 5.7525 %
||T1||/||T2|| : 4.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.253332 |
| 1 5 | 2 2 | 73 | | 0.464271 |
| 5 1 | 1 3 | 29 | | 0.810175 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073583 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.064212 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.101213 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194162
Printed all double excitations greater than 0.047969
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656114 17.853769
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 -105.626965392080663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1466 %
Double Excitation Contribution : 4.8534 %
||T1||/||T2|| : 4.4277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.928760 |
| 5 1 | 1 3 | 29 | | 0.265061 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.052083 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.063459 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113416 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.046794 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.046794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044061
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
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= 0.765564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5946641738 16.1816353082
2 0.6875130660 18.7081821887
3 0.7646248367 20.8065002084
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.688415185435815
@@ 5 2 -105.595566293185769
@@ 5 3 -105.518454522480326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2884 %
Double Excitation Contribution (+/-): 0.1460 % / 0.5656 %
||T1||/||T2|| : 11.8123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.859408 |
| 5 1 | 1 3 | 29 | | 0.459976 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003506 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003893 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004295 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009732 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005743 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008379 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009952 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004811 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006998 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003376 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004482 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007062 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006195 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009952 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004811 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003583 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004902 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010732 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004154 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010087 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007922 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003871 |
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003389 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005108 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007253 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006713 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012598 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009394 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015887 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004516 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005701 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005108 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007253 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009394 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015887 |
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003389 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004516 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005701 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006713 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012598 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003871 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011661 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004408 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012972 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015237 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009949 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004315 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004011 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006074 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004606 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009691 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006744 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006863 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004072 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004298 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011093 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003935 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011661 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004408 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008354 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008995 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004375 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003632 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008437 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008873 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009959 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004086 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005031 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005623 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011112 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008310 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008903 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003791 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009812 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003819 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004752 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005749 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004767 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004153 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005749 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004375 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003632 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008437 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008873 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009959 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004086 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005031 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005623 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011112 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008310 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008903 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003791 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005749 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009812 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003819 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004752 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005749 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004767 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004153 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004752 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5329 %
Double Excitation Contribution (+/-): 0.2855 % / 1.1816 %
||T1||/||T2|| : 8.1952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.456656 |
| 1 5 | 2 2 | 73 | | 0.552428 |
| 5 1 | 1 3 | 29 | | 0.681223 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037636 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3364 %
Double Excitation Contribution (+/-): 0.3403 % / 1.3233 %
||T1||/||T2|| : 7.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.816104 |
| 5 1 | 1 3 | 29 | | -0.526774 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.026117 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.025926 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.042426 |
| 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025796
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= 0.764625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594663 16.181609
2 0.687511 18.708129
3 0.764623 20.806449
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -105.518456420467501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2884 %
Double Excitation Contribution (+/-): 0.1460 % / 0.5656 %
||T1||/||T2|| : 11.8123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.859407 |
| 5 1 | 1 3 | 29 | | 0.459977 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003506 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003893 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004295 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009732 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005743 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008379 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009953 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004811 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006998 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003376 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004482 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007062 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006195 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009953 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004811 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003583 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004902 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010732 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004154 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010087 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007922 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003871 |
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003389 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005108 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007253 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006713 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012598 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009394 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015887 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004516 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005701 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005108 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007253 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009394 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015887 |
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003389 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004516 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005701 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006713 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012598 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003871 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011661 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004408 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012972 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015237 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009949 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004315 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004011 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006074 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004606 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009691 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006744 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006863 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004072 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004298 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011093 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003935 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011661 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004408 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008354 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008995 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004375 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003632 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008437 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008873 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009959 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004086 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005031 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005623 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011112 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008310 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008903 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003791 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009812 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003819 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004752 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005749 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004767 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004153 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005749 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004375 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003632 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008437 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008873 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009959 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004086 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005031 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005623 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011112 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008310 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008903 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003791 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005749 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009812 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003819 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004752 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005749 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004767 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004153 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004752 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5329 %
Double Excitation Contribution (+/-): 0.2855 % / 1.1816 %
||T1||/||T2|| : 8.1952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.456658 |
| 1 5 | 2 2 | 73 | | 0.552422 |
| 5 1 | 1 3 | 29 | | 0.681226 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037636 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3364 %
Double Excitation Contribution (+/-): 0.3403 % / 1.3233 %
||T1||/||T2|| : 7.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.816107 |
| 5 1 | 1 3 | 29 | | -0.526769 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.026117 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.025926 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.042426 |
| 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025796
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= 0.687511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594637 16.180886
2 0.687487 18.707479
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -105.595592132483276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2906 %
Double Excitation Contribution (+/-): 0.1455 % / 0.5639 %
||T1||/||T2|| : 11.8305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.859350 |
| 5 1 | 1 3 | 29 | | 0.460100 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003497 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003883 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004291 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009697 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005720 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008378 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009926 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004809 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006983 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003371 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004474 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007057 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006192 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009926 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004809 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003582 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004886 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010699 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004141 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010071 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007919 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003504 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003874 |
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003388 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005103 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007248 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006697 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012570 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009381 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015869 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004513 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005700 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005103 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007248 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009381 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015869 |
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003388 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004513 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005700 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006697 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012570 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003874 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011634 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004406 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012922 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015210 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009944 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004314 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004008 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006072 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004599 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009680 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006736 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006858 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004068 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004297 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.011059 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003933 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007545 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011634 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004406 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008323 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008975 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004372 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003627 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008421 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008864 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009931 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004085 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005024 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005619 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011091 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008304 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008878 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003788 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009786 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003814 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004744 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005741 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004764 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004150 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005741 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004372 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003627 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008421 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008864 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009931 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004085 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005024 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005619 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011091 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008304 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008878 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003788 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005741 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009786 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003814 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004744 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005741 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004764 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004150 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004744 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5400 %
Double Excitation Contribution (+/-): 0.2840 % / 1.1760 %
||T1||/||T2|| : 8.2154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.456802 |
| 1 5 | 2 2 | 73 | | 0.552397 |
| 5 1 | 1 3 | 29 | | 0.681204 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037474 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024166
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594609 16.180133
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.688470388639971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2937 %
Double Excitation Contribution (+/-): 0.1449 % / 0.5615 %
||T1||/||T2|| : 11.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.859342 |
| 5 1 | 1 3 | 29 | | 0.460149 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.003484 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003873 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.004289 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009625 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005686 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008376 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.009888 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004807 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006972 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003370 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004464 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007055 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.006192 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.009888 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004807 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003580 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004875 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010635 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.004125 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010046 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007917 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003506 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003872 |
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003388 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005098 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007244 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006674 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012531 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009368 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.015845 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004513 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005698 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005098 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007244 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009368 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.015845 |
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003388 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004513 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005698 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006674 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012531 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003872 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.011601 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004407 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.012838 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.015177 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.009939 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | 0.004313 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003990 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006075 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004594 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009672 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006734 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006860 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004066 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.004296 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.010995 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003924 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007546 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.011601 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004407 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.008270 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008934 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004369 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003621 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.008396 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008847 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.009890 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004084 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005011 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005611 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.011049 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.008290 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008835 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | 0.003783 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | -0.009751 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003804 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004738 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005734 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004758 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004151 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005734 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004369 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003621 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.008396 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008847 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.009890 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004084 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005011 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005611 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.011049 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.008290 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008835 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | 0.003783 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005734 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | -0.009751 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003804 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004738 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005734 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004758 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004151 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004738 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003362
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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= 1.100182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6208562757 16.8943586582
2 0.6582347078 17.9114775341
3 1.0964467634 29.8358341437
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.662223083463971
@@ 6 2 -105.624844651407130
@@ 6 3 -105.186632595835860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1133 %
Double Excitation Contribution : 4.8867 %
||T1||/||T2|| : 4.4118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.797074 |
| 6 1 | 1 3 | 17 | | -0.553964 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059677 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.046111 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.068255 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2783 %
Double Excitation Contribution : 4.7217 %
||T1||/||T2|| : 4.4921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.562864 |
| 6 1 | 1 3 | 17 | | 0.774987 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052418 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.045080 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.075328 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9045 %
Double Excitation Contribution : 7.0955 %
||T1||/||T2|| : 3.6185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.782211 |
| 6 1 | 2 3 | 18 | | 0.535378 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.090150 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.082619 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.081973 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.064634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192774
Printed all double excitations greater than 0.053275
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= 1.096447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620854 16.894294
2 0.658232 17.911401
3 1.096447 29.835838
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.186632455194058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1133 %
Double Excitation Contribution : 4.8867 %
||T1||/||T2|| : 4.4117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.797066 |
| 6 1 | 1 3 | 17 | | -0.553975 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059676 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.046111 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.068254 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2783 %
Double Excitation Contribution : 4.7217 %
||T1||/||T2|| : 4.4921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.562880 |
| 6 1 | 1 3 | 17 | | 0.774976 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052417 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.045079 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.075327 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9045 %
Double Excitation Contribution : 7.0955 %
||T1||/||T2|| : 3.6185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.782211 |
| 6 1 | 2 3 | 18 | | 0.535378 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.090150 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.082619 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.081973 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.064634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192774
Printed all double excitations greater than 0.053275
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= 0.658232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620760 16.891733
2 0.658192 17.910313
Converged root to diff. 0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.624887458705004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2254 %
Double Excitation Contribution : 4.7746 %
||T1||/||T2|| : 4.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.797438 |
| 6 1 | 1 3 | 17 | | -0.554441 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069617 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058741 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.045004 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.066940 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195167
Printed all double excitations greater than 0.043702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4144 %
Double Excitation Contribution : 4.5856 %
||T1||/||T2|| : 4.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.563568 |
| 6 1 | 1 3 | 17 | | 0.775323 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.051567 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.044721 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.073234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042828
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620756 16.891635
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.662323190425340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2327 %
Double Excitation Contribution : 4.7673 %
||T1||/||T2|| : 4.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.797457 |
| 6 1 | 1 3 | 17 | | -0.554480 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069558 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058679 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | -0.044938 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.066862 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.048106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043668
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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= 1.074873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5940252036 16.1642480468
2 0.6416888799 17.4612426538
3 1.0711156917 29.1465406192
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.689054155554572
@@ 6 2 -105.641390479314211
@@ 6 3 -105.211963667534519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9139 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8776 %
||T1||/||T2|| : 9.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.537032 |
| 6 1 | 1 3 | 17 | | 0.810066 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.031770 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.022054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.2442 % / 1.1053 %
||T1||/||T2|| : 8.5499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.835187 |
| 6 1 | 1 3 | 17 | | 0.503877 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7970 %
Double Excitation Contribution (+/-): 0.3662 % / 1.8368 %
||T1||/||T2|| : 6.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | -0.362496 |
| 6 1 | 1 3 | 17 | | 0.225862 |
| 6 1 | 2 3 | 18 | | 0.879062 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031052 |
| 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030084 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.070860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029685
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= 1.071116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594019 16.164071
2 0.641683 17.461073
3 1.071119 29.146633
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.211960258462526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9139 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8775 %
||T1||/||T2|| : 9.5434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.537018 |
| 6 1 | 1 3 | 17 | | 0.810075 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.031768 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.022052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.2442 % / 1.1053 %
||T1||/||T2|| : 8.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.835185 |
| 6 1 | 1 3 | 17 | | 0.503881 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution (+/-): 0.3661 % / 1.8363 %
||T1||/||T2|| : 6.6638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | -0.362499 |
| 6 1 | 1 3 | 17 | | 0.225859 |
| 6 1 | 2 3 | 18 | | 0.879065 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031050 |
| 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030082 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.070844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
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= 0.641683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593833 16.159010
2 0.641643 17.459990
Converged root to diff. 0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.641436517483200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9400 %
Double Excitation Contribution (+/-): 0.2031 % / 0.8569 %
||T1||/||T2|| : 9.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.536956 |
| 6 1 | 1 3 | 17 | | 0.810316 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.030984 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.021493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6848 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0768 %
||T1||/||T2|| : 8.6622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.834153 |
| 6 1 | 1 3 | 17 | | 0.505799 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026721 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.039262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022937
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593814 16.158496
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.689265556304719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9420 %
Double Excitation Contribution (+/-): 0.2026 % / 0.8553 %
||T1||/||T2|| : 9.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.536937 |
| 6 1 | 1 3 | 17 | | 0.810348 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.030926 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.021455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020571
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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= 1.100182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6208562757 16.8943586582
2 0.6582347078 17.9114775337
3 1.0964467633 29.8358341429
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.662223083462919
@@ 7 2 -105.624844651420773
@@ 7 3 -105.186632595864666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1133 %
Double Excitation Contribution : 4.8867 %
||T1||/||T2|| : 4.4118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.797074 |
| 7 1 | 1 3 | 17 | | -0.553964 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059677 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.046111 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.068255 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2783 %
Double Excitation Contribution : 4.7217 %
||T1||/||T2|| : 4.4921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.562864 |
| 7 1 | 1 3 | 17 | | 0.774987 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052418 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.045080 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.075328 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9045 %
Double Excitation Contribution : 7.0955 %
||T1||/||T2|| : 3.6185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.782211 |
| 7 1 | 2 3 | 18 | | 0.535378 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.090150 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.081973 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.064634 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.082619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192774
Printed all double excitations greater than 0.053275
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= 1.096447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620854 16.894294
2 0.658232 17.911401
3 1.096447 29.835838
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.186632455222735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1133 %
Double Excitation Contribution : 4.8867 %
||T1||/||T2|| : 4.4117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.797066 |
| 7 1 | 1 3 | 17 | | -0.553975 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070558 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059676 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.046111 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.068254 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2783 %
Double Excitation Contribution : 4.7217 %
||T1||/||T2|| : 4.4921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.562880 |
| 7 1 | 1 3 | 17 | | 0.774976 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052417 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.045079 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.075327 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9045 %
Double Excitation Contribution : 7.0955 %
||T1||/||T2|| : 3.6185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.782211 |
| 7 1 | 2 3 | 18 | | 0.535378 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068619 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.090150 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.081973 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.064634 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.082619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192774
Printed all double excitations greater than 0.053275
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= 0.658232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620760 16.891733
2 0.658192 17.910313
Converged root to diff. 0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.624887458707178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2254 %
Double Excitation Contribution : 4.7746 %
||T1||/||T2|| : 4.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.797438 |
| 7 1 | 1 3 | 17 | | -0.554441 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069617 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058741 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.045004 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.066940 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195167
Printed all double excitations greater than 0.043702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4144 %
Double Excitation Contribution : 4.5856 %
||T1||/||T2|| : 4.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.563568 |
| 7 1 | 1 3 | 17 | | 0.775323 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.051567 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.044721 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.073234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042828
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620756 16.891635
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.662323190416402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2327 %
Double Excitation Contribution : 4.7673 %
||T1||/||T2|| : 4.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.797457 |
| 7 1 | 1 3 | 17 | | -0.554480 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.069558 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058679 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | -0.044938 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.066862 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.048106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043668
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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= 1.074873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5940252036 16.1642480469
2 0.6416888799 17.4612426534
3 1.0711156917 29.1465406192
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.689054155549726
@@ 7 2 -105.641390479330141
@@ 7 3 -105.211963667536452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9139 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8776 %
||T1||/||T2|| : 9.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.537032 |
| 7 1 | 1 3 | 17 | | 0.810066 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.031770 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.022054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.2442 % / 1.1053 %
||T1||/||T2|| : 8.5499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.835187 |
| 7 1 | 1 3 | 17 | | 0.503877 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7970 %
Double Excitation Contribution (+/-): 0.3662 % / 1.8368 %
||T1||/||T2|| : 6.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | -0.362496 |
| 7 1 | 1 3 | 17 | | 0.225862 |
| 7 1 | 2 3 | 18 | | 0.879062 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031052 |
| 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030084 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.070860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029685
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= 1.071116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594019 16.164071
2 0.641683 17.461073
3 1.071119 29.146633
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.211960258464330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9139 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8775 %
||T1||/||T2|| : 9.5434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.537018 |
| 7 1 | 1 3 | 17 | | 0.810075 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.031768 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.022052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.2442 % / 1.1053 %
||T1||/||T2|| : 8.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.835185 |
| 7 1 | 1 3 | 17 | | 0.503881 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027182 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution (+/-): 0.3661 % / 1.8363 %
||T1||/||T2|| : 6.6638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | -0.362499 |
| 7 1 | 1 3 | 17 | | 0.225859 |
| 7 1 | 2 3 | 18 | | 0.879065 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.031050 |
| 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.030082 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.070844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
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= 0.641683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593833 16.159010
2 0.641643 17.459990
Converged root to diff. 0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.641436517482802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9400 %
Double Excitation Contribution (+/-): 0.2031 % / 0.8569 %
||T1||/||T2|| : 9.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.536956 |
| 7 1 | 1 3 | 17 | | 0.810316 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.030984 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.021493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6848 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0768 %
||T1||/||T2|| : 8.6622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.834153 |
| 7 1 | 1 3 | 17 | | 0.505799 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026721 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.039262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022937
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593814 16.158496
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.689265556302317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9420 %
Double Excitation Contribution (+/-): 0.2026 % / 0.8553 %
||T1||/||T2|| : 9.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.536937 |
| 7 1 | 1 3 | 17 | | 0.810348 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.030926 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.021455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020571
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
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= 1.184704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0112584837 27.5177431366
2 1.0139993556 27.5923260531
3 1.1826930325 32.1827145085
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.271820875460605
@@ 8 2 -105.269080003629597
@@ 8 3 -105.100386326749231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6046 %
Double Excitation Contribution : 5.3954 %
||T1||/||T2|| : 4.1874
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 | 18 | | 0.668565 |
| 7 2 | 1 1 | 10 | | 0.668565 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064707 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9413 %
Double Excitation Contribution : 4.0587 %
||T1||/||T2|| : 4.8619
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 | 18 | | 0.670933 |
| 7 2 | 1 1 | 10 | | -0.670933 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042992 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040624 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042861 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042992 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040624 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6373 %
Double Excitation Contribution : 7.3627 %
||T1||/||T2|| : 3.5471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.959766 |
+-----------------------------------------------------------------------------+
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.110735 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.110735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054269
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= 1.182693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.011257 27.517704
2 1.013997 27.592261
3 1.182695 32.182773
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.100384176610177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6046 %
Double Excitation Contribution : 5.3954 %
||T1||/||T2|| : 4.1874
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 | 18 | | 0.668566 |
| 7 2 | 1 1 | 10 | | 0.668566 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064707 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9413 %
Double Excitation Contribution : 4.0587 %
||T1||/||T2|| : 4.8619
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 | 18 | | 0.670933 |
| 7 2 | 1 1 | 10 | | -0.670933 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042992 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040624 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042861 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042992 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040624 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195899
Printed all double excitations greater than 0.040292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6372 %
Double Excitation Contribution : 7.3628 %
||T1||/||T2|| : 3.5471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.959766 |
+-----------------------------------------------------------------------------+
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.110735 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.110735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192496
Printed all double excitations greater than 0.054269
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= 1.013997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.011279 27.518294
2 1.013954 27.591082
Converged root to diff. 0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -105.269125736116109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6808 %
Double Excitation Contribution : 5.3192 %
||T1||/||T2|| : 4.2190
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 | 18 | | 0.668846 |
| 7 2 | 1 1 | 10 | | 0.668846 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063750 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9875 %
Double Excitation Contribution : 4.0125 %
||T1||/||T2|| : 4.8910
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 | 18 | | 0.671101 |
| 7 2 | 1 1 | 10 | | -0.671101 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.042440 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040290 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.042322 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042440 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040290 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.042322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040063
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.011279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.011277 27.518249
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -105.271802276681271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6808 %
Double Excitation Contribution : 5.3192 %
||T1||/||T2|| : 4.2190
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 | 18 | | 0.668846 |
| 7 2 | 1 1 | 10 | | 0.668846 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063750 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046127
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
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= 1.165314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9913260359 26.9753536395
2 1.0104737855 27.4963904110
3 1.1598136034 31.5601335748
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.291753323324272
@@ 8 2 -105.272605573713392
@@ 8 3 -105.123265755771627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8081 %
Double Excitation Contribution (+/-): 0.3025 % / 0.8894 %
||T1||/||T2|| : 9.1049
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 | 18 | | 0.666395 |
| 6 3 | 2 1 | 19 | | -0.200147 |
| 7 2 | 1 1 | 10 | | 0.666395 |
| 7 2 | 2 1 | 11 | | -0.200147 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004424 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004715 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004715 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011436 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007134 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004424 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010308 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006550 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007415 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006337 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008485 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007499 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007337 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004500 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011551 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004500 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005430 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004829 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005425 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.015131 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004705 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007407 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005015 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005810 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007192 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004507 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007415 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006337 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010308 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006550 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005425 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008485 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007499 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007337 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011551 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005430 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004829 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007407 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005015 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007192 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004507 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.015131 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004705 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005810 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006387 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005852 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005471 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016347 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005857 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007479 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016523 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020747 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011616 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015844 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005293 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006791 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009228 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007668 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009294 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004761 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019141 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020835 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010703 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005630 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009089 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005252 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005093 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007339 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007399 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006581 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016523 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020747 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011616 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015844 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005293 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006791 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009228 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007668 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009294 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004761 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011436 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016347 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005857 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007134 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007479 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005252 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005093 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006387 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005852 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005471 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019141 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007339 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007399 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020835 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010703 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005630 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009089 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.004367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2258 %
Double Excitation Contribution (+/-): 0.3683 % / 1.4059 %
||T1||/||T2|| : 7.4406
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 | 18 | | -0.678102 |
| 7 2 | 1 1 | 10 | | 0.678102 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.035093 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.035093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198218
Printed all double excitations greater than 0.026640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5151 %
Double Excitation Contribution (+/-): 0.1862 % / 5.2987 %
||T1||/||T2|| : 4.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.961912 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.121556 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.049461 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.121556 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.049461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046840
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= 1.159814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.991313 26.975003
2 1.010461 27.496051
3 1.159817 31.560220
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.123262568740287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8081 %
Double Excitation Contribution (+/-): 0.3025 % / 0.8894 %
||T1||/||T2|| : 9.1049
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 | 18 | | 0.666396 |
| 6 3 | 2 1 | 19 | | -0.200147 |
| 7 2 | 1 1 | 10 | | 0.666396 |
| 7 2 | 2 1 | 11 | | -0.200147 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004424 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004715 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004715 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011436 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007134 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004424 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010308 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006550 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007415 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006337 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008485 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007499 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007337 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004500 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011551 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004500 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005430 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004829 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005426 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.015131 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004705 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007407 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005015 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005810 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007192 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004507 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007415 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006337 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010308 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006550 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005426 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008485 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007499 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007337 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011551 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005430 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004829 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007407 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005015 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007192 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004507 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.015131 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004705 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005810 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006387 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005852 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005471 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016347 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005858 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007479 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016523 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020747 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011616 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015844 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005293 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006791 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009228 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007668 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009294 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004761 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019141 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020835 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010703 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005630 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009089 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005252 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005093 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007339 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007399 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006581 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016523 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020747 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011616 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015844 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005293 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006791 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009228 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007668 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009294 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004761 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011436 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016347 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005858 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007134 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007479 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005252 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005093 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006387 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005852 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005471 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019141 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007339 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007399 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020835 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010703 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005630 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009089 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.004367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2258 %
Double Excitation Contribution (+/-): 0.3683 % / 1.4059 %
||T1||/||T2|| : 7.4406
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 | 18 | | -0.678102 |
| 7 2 | 1 1 | 10 | | 0.678102 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.035093 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.035093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198218
Printed all double excitations greater than 0.026640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5151 %
Double Excitation Contribution (+/-): 0.1862 % / 5.2987 %
||T1||/||T2|| : 4.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.961913 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.121556 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.049461 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.121556 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.049461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046840
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= 1.010461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.991249 26.973259
2 1.010509 27.497336
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -105.272570819561309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8219 %
Double Excitation Contribution (+/-): 0.2979 % / 0.8801 %
||T1||/||T2|| : 9.1589
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 | 18 | | 0.666461 |
| 6 3 | 2 1 | 19 | | -0.200103 |
| 7 2 | 1 1 | 10 | | 0.666461 |
| 7 2 | 2 1 | 11 | | -0.200103 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004418 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004700 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004700 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011328 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007130 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004418 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010281 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006549 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007392 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006336 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008444 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007448 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007290 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004488 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011525 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004488 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005386 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004818 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005411 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.014931 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004673 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007392 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005001 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005796 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007173 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004499 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007392 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006336 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010281 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006549 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005411 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008444 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007448 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007290 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011525 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005386 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004818 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007392 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005001 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007173 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004499 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.014931 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004673 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005796 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006372 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005840 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005461 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016213 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005847 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007476 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016295 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020515 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011469 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015673 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005276 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006770 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009202 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007662 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009287 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004766 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.019001 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020602 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010643 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005618 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009071 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004343 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005210 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005056 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007326 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007397 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006579 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016295 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020515 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011469 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015673 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005276 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006770 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009202 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007662 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009287 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004766 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011328 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016213 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005847 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007130 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007476 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004343 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005210 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005056 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006372 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005840 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005461 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.019001 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007326 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007397 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020602 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010643 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005618 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009071 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.004342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2514 %
Double Excitation Contribution (+/-): 0.3624 % / 1.3862 %
||T1||/||T2|| : 7.4959
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 | 18 | | -0.678201 |
| 7 2 | 1 1 | 10 | | 0.678201 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.034586 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.034586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026447
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.991249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.991242 26.973065
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -105.291837445517217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8234 %
Double Excitation Contribution (+/-): 0.2975 % / 0.8792 %
||T1||/||T2|| : 9.1646
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 | 18 | | 0.666468 |
| 6 3 | 2 1 | 19 | | -0.200097 |
| 7 2 | 1 1 | 10 | | 0.666468 |
| 7 2 | 2 1 | 11 | | -0.200097 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004417 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004697 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004697 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011314 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007127 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004417 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010276 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006549 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007388 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006335 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008441 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.007444 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007286 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004486 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.011522 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004486 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005382 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004817 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005410 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.014916 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004669 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.007390 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005000 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005795 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007170 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004499 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.007388 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006335 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010276 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006549 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005410 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008441 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.007444 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007286 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.011522 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | 0.005382 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004817 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007390 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005000 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007170 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004499 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.014916 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004669 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005795 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006369 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005835 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005457 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.016196 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005844 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007474 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016277 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.020495 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.011456 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015657 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005275 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006766 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009198 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.007660 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009286 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004766 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.018983 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.020584 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.010636 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005616 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.009069 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004344 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005201 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005047 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007323 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007395 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006578 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016277 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.020495 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.011456 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015657 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005275 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006766 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009198 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.007660 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009286 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004766 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.011314 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.016196 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005844 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007127 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007474 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004344 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005201 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005047 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006369 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005835 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005457 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.018983 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007323 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007395 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.020584 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.010636 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005616 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.009069 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.004339
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.9216706147
Total MP2 energy: -106.2622175662
Total CC2 energy: -106.2632816536
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6924882 | 18.84356 | 151983.584 | 96.93 |
| ^1Ag | 2 | 0.7146215 | 19.44584 | 156841.296 | 96.81 |
| ^1Ag | 3 | 0.8025470 | 21.83841 | 176138.696 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6022428 | 16.38786 | 132177.023 | 99.50 |
| ^3Ag | 2 | 0.6867455 | 18.68730 | 150723.225 | 98.77 |
| ^3Ag | 3 | 0.7837189 | 21.32608 | 172006.416 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6490177 | 17.66067 | 142442.921 | 97.18 |
| ^1B3u | 2 | 0.6728352 | 18.30878 | 147670.252 | 96.44 |
| ^1B3u | 3 | 1.0586038 | 28.80608 | 232336.683 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5679289 | 15.45413 | 124645.976 | 99.40 |
| ^3B3u | 2 | 0.6618748 | 18.01053 | 145264.718 | 98.91 |
| ^3B3u | 3 | 1.0355506 | 28.17876 | 227277.076 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6490177 | 17.66067 | 142442.921 | 97.18 |
| ^1B2u | 2 | 0.6728352 | 18.30878 | 147670.252 | 96.44 |
| ^1B2u | 3 | 1.0586038 | 28.80608 | 232336.683 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5679289 | 15.45413 | 124645.976 | 99.40 |
| ^3B2u | 2 | 0.6618748 | 18.01053 | 145264.718 | 98.91 |
| ^3B2u | 3 | 1.0355506 | 28.17876 | 227277.076 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0463408 | 28.47238 | 229645.254 | 96.80 |
| ^1B1g | 2 | 1.0506278 | 28.58904 | 230586.147 | 96.88 |
| ^1B1g | 3 | 1.2162958 | 33.09709 | 266946.065 | 97.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0335072 | 28.12316 | 226828.609 | 98.98 |
| ^3B1g | 2 | 1.0519225 | 28.62427 | 230870.308 | 98.89 |
| ^3B1g | 3 | 1.2040036 | 32.76260 | 264248.233 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6595212 | 17.94649 | 144748.178 | 97.05 |
| ^1B1u | 2 | 0.7013058 | 19.08350 | 153918.827 | 96.13 |
| ^1B1u | 3 | 0.7744547 | 21.07399 | 169973.164 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5947520 | 16.18402 | 130532.965 | 99.51 |
| ^3B1u | 2 | 0.6879072 | 18.71891 | 150978.186 | 98.96 |
| ^3B1u | 3 | 0.7635406 | 20.77700 | 167577.782 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6237810 | 16.97394 | 136904.095 | 96.96 |
| ^1B2g | 2 | 0.6587367 | 17.92514 | 144575.997 | 96.89 |
| ^1B2g | 3 | 1.1014272 | 29.97136 | 241735.334 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5949493 | 16.18939 | 130576.281 | 99.25 |
| ^3B2g | 2 | 0.6431543 | 17.50112 | 141156.057 | 99.10 |
| ^3B2g | 3 | 1.0774632 | 29.31927 | 236475.836 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6237810 | 16.97394 | 136904.095 | 96.96 |
| ^1B3g | 2 | 0.6587367 | 17.92514 | 144575.997 | 96.89 |
| ^1B3g | 3 | 1.1014272 | 29.97136 | 241735.334 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5949493 | 16.18939 | 130576.281 | 99.25 |
| ^3B3g | 2 | 0.6431543 | 17.50112 | 141156.057 | 99.10 |
| ^3B3g | 3 | 1.0774632 | 29.31927 | 236475.836 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0161408 | 27.65060 | 223017.135 | 97.19 |
| ^1Au | 2 | 1.0166761 | 27.66516 | 223134.600 | 96.95 |
| ^1Au | 3 | 1.1921304 | 32.43952 | 261642.368 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9924241 | 27.00523 | 217811.901 | 99.13 |
| ^3Au | 2 | 1.0167746 | 27.66785 | 223156.237 | 98.94 |
| ^3Au | 3 | 1.1733716 | 31.92906 | 257525.292 | 99.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.5707934860
2 ^1Ag -105.5486601191
3 ^1Ag -105.4607346958
1 ^3Ag -105.6610388188
2 ^3Ag -105.5765361046
3 ^3Ag -105.4795627501
1 ^1B3u -105.6142639441
2 ^1B3u -105.5904464722
3 ^1B3u -105.2046778226
1 ^3B3u -105.6953527923
2 ^3B3u -105.6014068904
3 ^3B3u -105.2277310901
1 ^1B2u -105.6142639440
2 ^1B2u -105.5904464722
3 ^1B2u -105.2046778230
1 ^3B2u -105.6953527923
2 ^3B2u -105.6014068903
3 ^3B2u -105.2277310903
1 ^1B1g -105.2169408771
2 ^1B1g -105.2126538523
3 ^1B1g -105.0469858770
1 ^3B1g -105.2297744584
2 ^3B1g -105.2113591185
3 ^3B1g -105.0592781024
1 ^1B1u -105.6037604218
2 ^1B1u -105.5619758694
3 ^1B1u -105.4888269270
1 ^3B1u -105.6685296994
2 ^3B1u -105.5753744147
3 ^3B1u -105.4997410914
1 ^1B2g -105.6395006930
2 ^1B2g -105.6045449354
3 ^1B2g -105.1618544199
1 ^3B2g -105.6683323369
2 ^3B2g -105.6201273276
3 ^3B2g -105.1858184564
1 ^1B3g -105.6395006928
2 ^1B3g -105.6045449355
3 ^1B3g -105.1618544202
1 ^3B3g -105.6683323368
2 ^3B3g -105.6201273275
3 ^3B3g -105.1858184564
1 ^1Au -105.2471408119
2 ^1Au -105.2466055994
3 ^1Au -105.0711512975
1 ^3Au -105.2708576031
2 ^3Au -105.2465070136
3 ^3Au -105.0899100774
Total SCF energy: -105.9216706147
Total RSTAR energy: -106.2632816536
Total CCSD energy: -106.2752179038
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6927983 | 18.85200 | 152051.643 | 96.28 |
| ^1Ag | 2 | 0.7129894 | 19.40143 | 156483.075 | 96.01 |
| ^1Ag | 3 | 0.8037940 | 21.87235 | 176412.400 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6013450 | 16.36343 | 131979.972 | 99.40 |
| ^3Ag | 2 | 0.6876673 | 18.71238 | 150925.536 | 98.65 |
| ^3Ag | 3 | 0.7848909 | 21.35797 | 172263.633 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6469301 | 17.60386 | 141984.746 | 96.22 |
| ^1B3u | 2 | 0.6713210 | 18.26757 | 147337.934 | 95.79 |
| ^1B3u | 3 | 1.0561770 | 28.74004 | 231804.056 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5668060 | 15.42358 | 124399.544 | 99.25 |
| ^3B3u | 2 | 0.6597492 | 17.95269 | 144798.214 | 98.74 |
| ^3B3u | 3 | 1.0332473 | 28.11609 | 226771.569 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6469301 | 17.60386 | 141984.746 | 96.22 |
| ^1B2u | 2 | 0.6713210 | 18.26757 | 147337.934 | 95.79 |
| ^1B2u | 3 | 1.0561770 | 28.74004 | 231804.056 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5668060 | 15.42358 | 124399.544 | 99.25 |
| ^3B2u | 2 | 0.6597492 | 17.95269 | 144798.214 | 98.74 |
| ^3B2u | 3 | 1.0332473 | 28.11609 | 226771.569 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0428157 | 28.37646 | 228871.579 | 96.02 |
| ^1B1g | 2 | 1.0460513 | 28.46450 | 229581.714 | 95.96 |
| ^1B1g | 3 | 1.2047236 | 32.78220 | 264406.276 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0294872 | 28.01377 | 225946.330 | 98.78 |
| ^3B1g | 2 | 1.0474982 | 28.50388 | 229899.282 | 98.68 |
| ^3B1g | 3 | 1.1960979 | 32.54748 | 262513.136 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6570756 | 17.87994 | 144211.417 | 95.91 |
| ^1B1u | 2 | 0.7008948 | 19.07232 | 153828.626 | 95.33 |
| ^1B1u | 3 | 0.7759204 | 21.11387 | 170294.841 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5939373 | 16.16186 | 130354.172 | 99.40 |
| ^3B1u | 2 | 0.6875115 | 18.70814 | 150891.334 | 98.83 |
| ^3B1u | 3 | 0.7655643 | 20.83207 | 168021.948 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6207485 | 16.89143 | 136238.548 | 95.97 |
| ^1B2g | 2 | 0.6586699 | 17.92332 | 144561.342 | 96.27 |
| ^1B2g | 3 | 1.1001815 | 29.93746 | 241461.936 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5933741 | 16.14653 | 130230.566 | 99.12 |
| ^3B2g | 2 | 0.6416167 | 17.45928 | 140818.593 | 98.92 |
| ^3B2g | 3 | 1.0748728 | 29.24878 | 235907.302 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6207485 | 16.89143 | 136238.548 | 95.97 |
| ^1B3g | 2 | 0.6586699 | 17.92332 | 144561.342 | 96.27 |
| ^1B3g | 3 | 1.1001815 | 29.93746 | 241461.936 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5933741 | 16.14653 | 130230.566 | 99.12 |
| ^3B3g | 2 | 0.6416167 | 17.45928 | 140818.593 | 98.92 |
| ^3B3g | 3 | 1.0748728 | 29.24878 | 235907.302 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0130222 | 27.56574 | 222332.662 | 95.88 |
| ^1Au | 2 | 1.0149737 | 27.61884 | 222760.976 | 96.76 |
| ^1Au | 3 | 1.1847044 | 32.23745 | 260012.552 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9913172 | 26.97511 | 217568.986 | 99.07 |
| ^3Au | 2 | 1.0124621 | 27.55050 | 222209.744 | 98.68 |
| ^3Au | 3 | 1.1653137 | 31.70980 | 255756.795 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.5824196376
2 ^1Ag -105.5622285455
3 ^1Ag -105.4714238613
1 ^3Ag -105.6738729007
2 ^3Ag -105.5875505587
3 ^3Ag -105.4903270336
1 ^1B3u -105.6282877950
2 ^1B3u -105.6038968766
3 ^1B3u -105.2190409028
1 ^3B3u -105.7084118704
2 ^3B3u -105.6154686892
3 ^3B3u -105.2419705997
1 ^1B2u -105.6282877949
2 ^1B2u -105.6038968764
3 ^1B2u -105.2190409027
1 ^3B2u -105.7084118704
2 ^3B2u -105.6154686890
3 ^3B2u -105.2419705996
1 ^1B1g -105.2324022488
2 ^1B1g -105.2291666383
3 ^1B1g -105.0704942541
1 ^3B1g -105.2457306677
2 ^3B1g -105.2277196917
3 ^3B1g -105.0791200350
1 ^1B1u -105.6181423367
2 ^1B1u -105.5743231071
3 ^1B1u -105.4992975110
1 ^3B1u -105.6812805889
2 ^3B1u -105.5877063924
3 ^3B1u -105.5096535700
1 ^1B2g -105.6544693971
2 ^1B2g -105.6165479576
3 ^1B2g -105.1750363606
1 ^3B2g -105.6818437795
2 ^3B2g -105.6336011786
3 ^3B2g -105.2003451379
1 ^1B3g -105.6544693971
2 ^1B3g -105.6165479575
3 ^1B3g -105.1750363605
1 ^3B3g -105.6818437795
2 ^3B3g -105.6336011784
3 ^3B3g -105.2003451379
1 ^1Au -105.2621957488
2 ^1Au -105.2602442078
3 ^1Au -105.0905135343
1 ^3Au -105.2839006545
2 ^3Au -105.2627558030
3 ^3Au -105.1099041910
Total SCF energy: -105.9216706147
Total RSTAR energy: -106.2752179038
Total CC3 energy: -106.2830793592
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6920729 | 18.83226 | 151892.433 | 95.47 |
| ^1Ag | 2 | 0.7109878 | 19.34696 | 156043.789 | 95.11 |
| ^1Ag | 3 | 0.8018957 | 21.82069 | 175995.760 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6020343 | 16.38219 | 132131.258 | 99.28 |
| ^3Ag | 2 | 0.6868191 | 18.68930 | 150739.372 | 98.28 |
| ^3Ag | 3 | 0.7837319 | 21.32643 | 172009.264 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6469868 | 17.60541 | 141997.196 | 95.52 |
| ^1B3u | 2 | 0.6703390 | 18.24085 | 147122.408 | 94.76 |
| ^1B3u | 3 | 1.0537725 | 28.67461 | 231276.320 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5677856 | 15.45023 | 124614.541 | 99.12 |
| ^3B3u | 2 | 0.6592630 | 17.93946 | 144691.496 | 98.43 |
| ^3B3u | 3 | 1.0314329 | 28.06672 | 226373.345 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6469868 | 17.60541 | 141997.196 | 95.52 |
| ^1B2u | 2 | 0.6703390 | 18.24085 | 147122.408 | 94.76 |
| ^1B2u | 3 | 1.0537725 | 28.67461 | 231276.320 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5677856 | 15.45023 | 124614.541 | 99.12 |
| ^3B2u | 2 | 0.6592630 | 17.93946 | 144691.496 | 98.43 |
| ^3B2u | 3 | 1.0314329 | 28.06672 | 226373.345 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0409298 | 28.32514 | 228457.681 | 94.90 |
| ^1B1g | 2 | 1.0443157 | 28.41728 | 229200.795 | 94.78 |
| ^1B1g | 3 | 1.1915086 | 32.42260 | 261505.915 | 57.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0282301 | 27.97957 | 225670.431 | 98.40 |
| ^3B1g | 2 | 1.0457233 | 28.45558 | 229509.728 | 98.25 |
| ^3B1g | 3 | 1.1948025 | 32.51223 | 262228.832 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6561140 | 17.85377 | 144000.370 | 95.15 |
| ^1B1u | 2 | 0.6995152 | 19.03478 | 153525.844 | 94.25 |
| ^1B1u | 3 | 0.7749619 | 21.08779 | 170084.483 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5946090 | 16.18013 | 130501.583 | 99.29 |
| ^3B1u | 2 | 0.6874872 | 18.70748 | 150886.004 | 98.54 |
| ^3B1u | 3 | 0.7646229 | 20.80645 | 167815.336 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6207562 | 16.89163 | 136240.230 | 95.23 |
| ^1B2g | 2 | 0.6581919 | 17.91031 | 144456.423 | 95.41 |
| ^1B2g | 3 | 1.0964469 | 29.83584 | 240642.278 | 92.90 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5938138 | 16.15850 | 130327.064 | 98.94 |
| ^3B2g | 2 | 0.6416428 | 17.45999 | 140824.325 | 98.68 |
| ^3B2g | 3 | 1.0711191 | 29.14663 | 235083.468 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6207562 | 16.89163 | 136240.230 | 95.23 |
| ^1B3g | 2 | 0.6581919 | 17.91031 | 144456.423 | 95.41 |
| ^1B3g | 3 | 1.0964469 | 29.83584 | 240642.278 | 92.90 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5938138 | 16.15850 | 130327.064 | 98.94 |
| ^3B3g | 2 | 0.6416428 | 17.45999 | 140824.325 | 98.68 |
| ^3B3g | 3 | 1.0711191 | 29.14663 | 235083.468 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0112771 | 27.51825 | 221949.663 | 94.68 |
| ^1Au | 2 | 1.0139536 | 27.59108 | 222537.096 | 95.99 |
| ^1Au | 3 | 1.1826952 | 32.18277 | 259571.587 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9912419 | 26.97306 | 217552.452 | 98.82 |
| ^3Au | 2 | 1.0105085 | 27.49734 | 221780.987 | 98.25 |
| ^3Au | 3 | 1.1598168 | 31.56022 | 254550.360 | 94.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.5910065040
2 ^1Ag -105.5720915339
3 ^1Ag -105.4811836671
1 ^3Ag -105.6810450439
2 ^3Ag -105.5962602396
3 ^3Ag -105.4993474781
1 ^1B3u -105.6360925220
2 ^1B3u -105.6127403393
3 ^1B3u -105.2293068991
1 ^3B3u -105.7152937281
2 ^3B3u -105.6238163898
3 ^3B3u -105.2516464991
1 ^1B2u -105.6360925220
2 ^1B2u -105.6127403393
3 ^1B2u -105.2293068991
1 ^3B2u -105.7152937281
2 ^3B2u -105.6238163898
3 ^3B2u -105.2516464991
1 ^1B1g -105.2421495637
2 ^1B1g -105.2387636861
3 ^1B1g -105.0915707268
1 ^3B1g -105.2548492108
2 ^3B1g -105.2373560847
3 ^3B1g -105.0882768764
1 ^1B1u -105.6269653921
2 ^1B1u -105.5835641375
3 ^1B1u -105.5081174283
1 ^3B1u -105.6884703886
2 ^3B1u -105.5955921325
3 ^3B1u -105.5184564205
1 ^1B2g -105.6623231904
2 ^1B2g -105.6248874587
3 ^1B2g -105.1866324552
1 ^3B2g -105.6892655563
2 ^3B2g -105.6414365175
3 ^3B2g -105.2119602585
1 ^1B3g -105.6623231904
2 ^1B3g -105.6248874587
3 ^1B3g -105.1866324552
1 ^3B3g -105.6892655563
2 ^3B3g -105.6414365175
3 ^3B3g -105.2119602585
1 ^1Au -105.2718022767
2 ^1Au -105.2691257361
3 ^1Au -105.1003841766
1 ^3Au -105.2918374455
2 ^3Au -105.2725708196
3 ^3Au -105.1232625687
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6651.227 1686.288
Date and time (Linux) : Wed Oct 9 08:58:34 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 50 minutes 52 seconds
Total wall time used in DALTON: 28 minutes 6 seconds
Date and time (Linux) : Wed Oct 9 08:58:34 2019
Host name : nazare024.cluster
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