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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:17:21 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.162949 -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 09:17:21 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.148 0.030
.-----------------------------------.
| --- 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 09:17:22 2019
Host name : nazare014.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 : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:17:22 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8292
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5172
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -106.2156351379281460
Iter. 1: Coupled cluster CC2 energy : -106.2156277921879450
Iter. 2: Coupled cluster CC2 energy : -106.2165402406788814
Iter. 3: Coupled cluster CC2 energy : -106.2166057313533400
Iter. 4: Coupled cluster CC2 energy : -106.2165864488601557
Iter. 5: Coupled cluster CC2 energy : -106.2165866321392969
Iter. 6: Coupled cluster CC2 energy : -106.2165873430032832
Iter. 7: Coupled cluster CC2 energy : -106.2165873355423713
CC2 energy converged to within 0.10D-07 is -106.216587335542
Final 2-norm of the CC vector function: 3.03858959D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9216706147
Total MP2 energy: -106.2156351379
Total CC2 energy: -106.2165873355
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6927114212 18.8496366291
2 0.7144523932 19.4412385710
3 0.8022809915 21.8311763044
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.523875914336799
@@ 1 2 -105.502134942347084
@@ 1 3 -105.414306344031203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9293 %
Double Excitation Contribution : 3.0707 %
||T1||/||T2|| : 5.6184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.448589 |
| 1 1 | 2 2 | 15 | | 0.222118 |
| 5 5 | 1 1 | 41 | | 0.843561 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.052499 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.038668 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.038668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8199 %
Double Excitation Contribution : 3.1801 %
||T1||/||T2|| : 5.5178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.861302 |
| 5 5 | 1 1 | 41 | | 0.448747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.057711 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.070882 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.036805 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.035760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.035666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9917 %
Double Excitation Contribution : 4.0083 %
||T1||/||T2|| : 4.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.943586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.082911 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.056586 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.048104 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.041582 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.041582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195951
Printed all double excitations greater than 0.040042
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6020283423 16.3820245269
2 0.6867042225 18.6861724384
3 0.7834119865 21.3177245604
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.614558993267167
@@ 1 2 -105.529883112994582
@@ 1 3 -105.433175349004401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5067 %
Double Excitation Contribution (+/-): 0.1679 % / 0.3254 %
||T1||/||T2|| : 14.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.661757 |
| 5 5 | 1 1 | 41 | | 0.707082 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.014405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7746 %
Double Excitation Contribution (+/-): 0.3575 % / 0.8679 %
||T1||/||T2|| : 8.9780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.721218 |
| 1 1 | 2 2 | 15 | | -0.298928 |
| 5 5 | 1 1 | 41 | | -0.608763 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.034945 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.023735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7346 %
Double Excitation Contribution (+/-): 0.3529 % / 0.9126 %
||T1||/||T2|| : 8.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.926947 |
| 5 5 | 1 1 | 41 | | -0.318113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.029218 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.033746 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.023290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022498
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6496897147 17.6789564436
2 0.6725138385 18.3000324468
3 1.0583111863 28.7981123053
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.566897620857063
@@ 2 2 -105.544073497011610
@@ 2 3 -105.158276149197420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1830 %
Double Excitation Contribution : 2.8170 %
||T1||/||T2|| : 5.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.973705 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.043560 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.041639 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052520 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.040782 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.040427 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.039542 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.046708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4519 %
Double Excitation Contribution : 3.5481 %
||T1||/||T2|| : 5.2138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.970816 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.084382 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.047483 |
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | 0.040220 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.040613 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.039806 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.039966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6746 %
Double Excitation Contribution : 3.3254 %
||T1||/||T2|| : 5.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.967176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057055 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.060654 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.049244 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.049577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5683932468 15.4667670209
2 0.6616101698 18.0033285270
3 1.0355753265 28.1794380865
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.648194088745512
@@ 2 2 -105.554977165767511
@@ 2 3 -105.181012009087596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3997 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4540 %
||T1||/||T2|| : 12.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.233425 |
| 6 5 | 1 1 | 31 | | 0.940176 |
| 6 5 | 2 1 | 32 | | -0.225755 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.015606 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.018851 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.016684 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.017656 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.016485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9144 %
Double Excitation Contribution (+/-): 0.2951 % / 0.7905 %
||T1||/||T2|| : 9.5456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.960973 |
| 6 5 | 1 1 | 31 | | 0.217534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.026233 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9834 %
Double Excitation Contribution (+/-): 0.3144 % / 0.7023 %
||T1||/||T2|| : 9.8673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.798682 |
| 6 5 | 2 1 | 32 | | -0.554144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.020553 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | -0.021945 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.020496 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6496897148 17.6789564465
2 0.6725138385 18.3000324451
3 1.0583111859 28.7981122940
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.566897620748961
@@ 3 2 -105.544073497073882
@@ 3 3 -105.158276149613940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1830 %
Double Excitation Contribution : 2.8170 %
||T1||/||T2|| : 5.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.973705 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.043560 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.041639 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052520 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.039542 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.040782 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.040427 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.046708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4519 %
Double Excitation Contribution : 3.5481 %
||T1||/||T2|| : 5.2138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.970816 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.084382 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.047483 |
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | 0.040220 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.040613 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.039966 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.039806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6746 %
Double Excitation Contribution : 3.3254 %
||T1||/||T2|| : 5.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.967176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.060654 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.049577 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057055 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.049244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036471
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5683932468 15.4667670218
2 0.6616101699 18.0033285293
3 1.0355753263 28.1794380817
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.648194088713126
@@ 3 2 -105.554977165681606
@@ 3 3 -105.181012009263625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3997 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4540 %
||T1||/||T2|| : 12.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.233425 |
| 7 5 | 1 1 | 31 | | 0.940176 |
| 7 5 | 2 1 | 32 | | -0.225755 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.015606 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.018851 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.017656 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.016684 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.016485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9144 %
Double Excitation Contribution (+/-): 0.2951 % / 0.7905 %
||T1||/||T2|| : 9.5456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.960973 |
| 7 5 | 1 1 | 31 | | 0.217534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.026233 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9834 %
Double Excitation Contribution (+/-): 0.3144 % / 0.7023 %
||T1||/||T2|| : 9.8673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.798682 |
| 7 5 | 2 1 | 32 | | -0.554144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | -0.021945 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.020496 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.020553 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020166
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0459650671 28.4621573118
2 1.0502340974 28.5783235361
3 1.2159267841 33.0870508942
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.170622268415059
@@ 4 2 -105.166353238092753
@@ 4 3 -105.000660551409155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8025 %
Double Excitation Contribution : 3.1975 %
||T1||/||T2|| : 5.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.694043 |
| 3 2 | 1 1 | 7 | | 0.694043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.044217 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.040597 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.043014 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036471 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.043014 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.036471 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.040597 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.044217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8866 %
Double Excitation Contribution : 3.1134 %
||T1||/||T2|| : 5.5785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.694515 |
| 3 2 | 1 1 | 7 | | 0.694515 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038395 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038395 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.043071 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036574 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.043071 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.036574 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038395 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1198 %
Double Excitation Contribution : 2.8802 %
||T1||/||T2|| : 5.8069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.980440 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.048664 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.037005 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.037005 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.038228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033942
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0331039029 28.1121872316
2 1.0515629269 28.6144828247
3 1.2035742736 32.7509219845
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.183483432607389
@@ 4 2 -105.165024408646872
@@ 4 3 -105.013013061929740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9829 %
Double Excitation Contribution (+/-): 0.3091 % / 0.7080 %
||T1||/||T2|| : 9.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699737 |
| 3 2 | 1 1 | 7 | | 0.699737 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021313 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8937 %
Double Excitation Contribution (+/-): 0.3220 % / 0.7843 %
||T1||/||T2|| : 9.4549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.701699 |
| 3 2 | 1 1 | 7 | | 0.701699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.021250 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021781 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.021781 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.021250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1887 %
Double Excitation Contribution (+/-): 0.1979 % / 0.6133 %
||T1||/||T2|| : 11.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.988758 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.021419 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.018510 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.018510 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.019057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018014
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6600467221 17.9607849511
2 0.7010948881 19.0777623671
3 0.7748034494 21.0834743476
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.556540613459660
@@ 5 2 -105.515492447465988
@@ 5 3 -105.441783886186712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0545 %
Double Excitation Contribution : 2.9455 %
||T1||/||T2|| : 5.7402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.946316 |
| 5 1 | 1 2 | 15 | | 0.240495 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.039510 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.035703 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.035703 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.043151 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.085664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1352 %
Double Excitation Contribution : 3.8648 %
||T1||/||T2|| : 4.9875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.223471 |
| 1 5 | 2 1 | 46 | | 0.446974 |
| 5 1 | 1 2 | 15 | | 0.839602 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057455 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.053112 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083465 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.041688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196097
Printed all double excitations greater than 0.039318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5304 %
Double Excitation Contribution : 3.4696 %
||T1||/||T2|| : 5.2747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.877421 |
| 5 1 | 1 2 | 15 | | -0.418145 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.040163 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.040163 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.078137 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.043905 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.046290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037254
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5947734190 16.1846080217
2 0.6878651499 18.7177628776
3 0.7638742731 20.7860763327
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.621813916564321
@@ 5 2 -105.528722185676486
@@ 5 3 -105.452713062467552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5165 %
Double Excitation Contribution (+/-): 0.1315 % / 0.3519 %
||T1||/||T2|| : 14.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.859379 |
| 5 1 | 1 2 | 15 | | 0.462136 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005069 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.002905 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.002926 |
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003275 |
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003270 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003709 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004125 |
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003362 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.006650 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.007138 |
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003453 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.003366 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006614 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003863 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.005714 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003275 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.005628 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005005 |
| 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.002893 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007058 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.008684 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004737 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003133 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008684 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004737 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.007404 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003465 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.008096 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.002925 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.002849 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.002998 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005926 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003115 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.002840 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003031 |
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.002841 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004163 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006250 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010027 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009219 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.013182 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004759 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005140 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004163 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006250 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010027 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.002998 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005926 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009219 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.013182 |
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.002841 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004759 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005140 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003115 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.002849 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.002840 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003031 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.009462 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004238 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.009462 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004238 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.009068 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.012352 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.008497 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.003400 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.002828 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005585 |
| 7 5 3 5 | 5 2 1 1 | 41 42 | (-) 2378 | 0.003240 |
| 7 5 3 5 | 7 2 1 1 | 43 42 | (-) 2380 | 0.003000 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004997 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.008270 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005943 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006992 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003499 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | -0.003523 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003729 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.005149 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006416 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006652 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.006060 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.002828 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.002851 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.004891 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004954 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008962 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004333 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.002961 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003288 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.002967 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.004807 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.007032 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.005352 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005632 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.002845 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.008475 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003002 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003406 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004208 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004226 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004807 |
| 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | -0.002967 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.002851 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.004891 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004954 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008962 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004333 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.002961 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.002967 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003288 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.007032 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.005352 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005632 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.002845 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.004807 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.008475 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003002 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003406 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004208 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004226 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004807 |
| 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | -0.002967 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004226 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.002781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9655 %
Double Excitation Contribution (+/-): 0.2700 % / 0.7644 %
||T1||/||T2|| : 9.7811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.463995 |
| 1 5 | 2 1 | 46 | | 0.538714 |
| 5 1 | 1 2 | 15 | | 0.690458 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030341 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.025097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7936 %
Double Excitation Contribution (+/-): 0.3269 % / 0.8794 %
||T1||/||T2|| : 9.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.824137 |
| 5 1 | 1 2 | 15 | | -0.521426 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.029942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021967
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6240463774 16.9811657395
2 0.6588599991 17.9284925758
3 1.1011866496 29.9648130079
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.592540958170801
@@ 6 2 -105.557727336452828
@@ 6 3 -105.115400685988391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9597 %
Double Excitation Contribution : 3.0403 %
||T1||/||T2|| : 5.6473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.796621 |
| 6 1 | 1 2 | 9 | | -0.570805 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.047833 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.047656 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.039148 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.048580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9027 %
Double Excitation Contribution : 3.0973 %
||T1||/||T2|| : 5.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.579187 |
| 6 1 | 1 2 | 9 | | 0.774305 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038720 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.036063 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.052289 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | 0.035876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0417 %
Double Excitation Contribution : 3.9583 %
||T1||/||T2|| : 4.9258
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 | 17 | | 0.870425 |
| 6 1 | 2 2 | 10 | | 0.421799 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.054397 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | 0.047273 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.070716 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.058398 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.049574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039791
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5948865926 16.1876876329
2 0.6435473762 17.5118149122
3 1.0775065532 29.3204448066
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.621700742932944
@@ 6 2 -105.573039959300161
@@ 6 3 -105.139080782388987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2520 %
Double Excitation Contribution (+/-): 0.1940 % / 0.5540 %
||T1||/||T2|| : 11.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.520626 |
| 6 1 | 1 2 | 9 | | 0.822953 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | -0.017348 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022394 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.017352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1051 %
Double Excitation Contribution (+/-): 0.2250 % / 0.6698 %
||T1||/||T2|| : 10.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.842765 |
| 6 1 | 1 2 | 9 | | 0.498163 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.019375 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.025592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.3142 % / 0.8251 %
||T1||/||T2|| : 9.3153
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 | 17 | | -0.461886 |
| 6 1 | 1 2 | 9 | | 0.214815 |
| 6 1 | 2 2 | 10 | | 0.840967 |
+-----------------------------------------------------------------------------+
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.027113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021347
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6240463775 16.9811657434
2 0.6588599990 17.9284925738
3 1.1011866492 29.9648129985
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.592540958027882
@@ 7 2 -105.557727336527449
@@ 7 3 -105.115400686331824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9597 %
Double Excitation Contribution : 3.0403 %
||T1||/||T2|| : 5.6473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.796621 |
| 7 1 | 1 2 | 9 | | -0.570805 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.047833 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.047656 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.039148 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.048580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9027 %
Double Excitation Contribution : 3.0973 %
||T1||/||T2|| : 5.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.579187 |
| 7 1 | 1 2 | 9 | | 0.774305 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.036063 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038720 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.052289 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | 0.035876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0417 %
Double Excitation Contribution : 3.9583 %
||T1||/||T2|| : 4.9258
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 | 20 | | 0.870425 |
| 7 1 | 2 2 | 10 | | 0.421799 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.058398 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.049574 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | 0.047273 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.054397 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.070716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039791
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5948865927 16.1876876351
2 0.6435473763 17.5118149142
3 1.0775065532 29.3204448072
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.621700742848802
@@ 7 2 -105.573039959228112
@@ 7 3 -105.139080782367458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2520 %
Double Excitation Contribution (+/-): 0.1940 % / 0.5540 %
||T1||/||T2|| : 11.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.520626 |
| 7 1 | 1 2 | 9 | | 0.822953 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | -0.017348 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022394 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.017352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1051 %
Double Excitation Contribution (+/-): 0.2250 % / 0.6698 %
||T1||/||T2|| : 10.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.842765 |
| 7 1 | 1 2 | 9 | | 0.498163 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.019375 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.025592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.3142 % / 0.8251 %
||T1||/||T2|| : 9.3153
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 | 20 | | -0.461886 |
| 7 1 | 1 2 | 9 | | 0.214815 |
| 7 1 | 2 2 | 10 | | 0.840967 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.027113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021347
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0159423234 27.6451968982
2 1.0164422067 27.6587994135
3 1.1925960939 32.4521905179
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.200645012103749
@@ 8 2 -105.200145128849442
@@ 8 3 -105.023991241662685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1954 %
Double Excitation Contribution : 2.8046 %
||T1||/||T2|| : 5.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.676830 |
| 7 2 | 1 1 | 7 | | -0.676829 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.037701 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.035234 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.035234 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.037701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9520 %
Double Excitation Contribution : 3.0480 %
||T1||/||T2|| : 5.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.678853 |
| 7 2 | 1 1 | 7 | | 0.678853 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.038062 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.035734 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.035734 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.038062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6859 %
Double Excitation Contribution : 2.3141 %
||T1||/||T2|| : 6.4972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.986522 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.037200 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.037200 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.039794 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.032655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030424
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9922368897 27.0001392318
2 1.0165968093 27.6630063652
3 1.1738157212 31.9411505815
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.224350445883161
@@ 8 2 -105.199990526217732
@@ 8 3 -105.042771614333873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1289 %
Double Excitation Contribution (+/-): 0.2669 % / 0.6042 %
||T1||/||T2|| : 10.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.668886 |
| 7 2 | 1 1 | 7 | | 0.668886 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004611 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003959 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003959 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004611 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011944 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008097 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.004303 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.004355 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004097 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008531 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005559 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004340 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004125 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006815 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005464 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004104 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005544 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004104 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007953 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012743 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004856 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005378 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006741 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.003856 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004427 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004303 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004355 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004097 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004340 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004125 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006815 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005464 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008531 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005559 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005544 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007953 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012743 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004856 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006741 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.003856 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.004427 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005378 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005760 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005529 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004156 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004686 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006544 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005874 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017567 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006638 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007705 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.014353 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016707 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010093 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.012505 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.015392 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005541 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007884 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006818 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008269 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007744 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008447 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | 0.003853 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004756 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.015494 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008944 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007097 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005968 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004407 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.003815 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005968 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005760 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005529 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004156 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004686 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006544 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005874 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011944 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.015392 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005541 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008097 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007884 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.014353 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016707 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010093 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.012505 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.017567 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006638 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007705 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.015494 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006818 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008269 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007744 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.008447 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | 0.003853 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004756 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008944 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007097 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004407 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.003815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9459 %
Double Excitation Contribution (+/-): 0.3136 % / 0.7406 %
||T1||/||T2|| : 9.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.682841 |
| 7 2 | 1 1 | 7 | | 0.682841 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004387 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.004796 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004189 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004189 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004387 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.004796 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.012525 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008882 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004450 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004587 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | 0.004289 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.007161 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.005659 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.013333 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.006542 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006867 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007161 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.005659 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.006571 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004753 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.011468 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.010547 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.006571 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.009164 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.013276 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.005054 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004647 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006849 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004677 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | -0.004647 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004450 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004587 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004289 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.013333 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006542 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006867 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007161 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005659 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.007161 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005659 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.010547 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009164 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004753 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004647 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.013276 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.005054 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.006849 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004677 |
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | 0.004647 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.006054 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005778 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004387 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004796 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006843 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.006125 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.018407 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006889 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.008029 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.015141 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.017773 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010557 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013150 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016815 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006481 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008285 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007041 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008574 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008097 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008859 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004919 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.016418 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.009531 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007293 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006325 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004791 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004266 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.006325 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.006054 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.005778 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004387 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004796 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.006843 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.006125 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.012525 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.016815 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.006481 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.008882 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.008285 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.015141 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.017773 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.010557 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.013150 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018407 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.006889 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.008029 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016418 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.007041 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.008574 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.008097 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.008859 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004919 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.009531 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007293 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004791 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.004107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3712 %
Double Excitation Contribution (+/-): 0.1400 % / 0.4888 %
||T1||/||T2|| : 12.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.984360 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.018129 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.018129 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.016744 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.015966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015859
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -106.2165873355423713
Iter. 1: Coupled cluster CCSD energy : -106.2250956263438866
Iter. 2: Coupled cluster CCSD energy : -106.2285034655583615
Iter. 3: Coupled cluster CCSD energy : -106.2284812258256608
Iter. 4: Coupled cluster CCSD energy : -106.2284763581065619
Iter. 5: Coupled cluster CCSD energy : -106.2284805233898624
Iter. 6: Coupled cluster CCSD energy : -106.2284802792410972
Iter. 7: Coupled cluster CCSD energy : -106.2284803382324156
Iter. 8: Coupled cluster CCSD energy : -106.2284803563000963
Iter. 9: Coupled cluster CCSD energy : -106.2284803502393231
CCSD energy converged to within 0.10D-07 is -106.228480350239
Final 2-norm of the CC vector function: 2.62542282D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9216706147
Total RSTAR energy: -106.2165873355
Total CCSD energy: -106.2284803502
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6927760139 18.8513942857
2 0.7124983279 19.3880657490
3 0.8031827373 21.8557140566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.535704336339904
@@ 1 2 -105.515982022354748
@@ 1 3 -105.425297612899442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2476 %
Double Excitation Contribution : 3.7524 %
||T1||/||T2|| : 5.0645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.390932 |
| 1 1 | 2 2 | 15 | | 0.234631 |
| 5 5 | 1 1 | 41 | | 0.863922 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.043561 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.041259 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.061174 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.040533 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.040533 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.040891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9840 %
Double Excitation Contribution : 4.0160 %
||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 | 1 2 | 14 | | 0.881092 |
| 5 5 | 1 1 | 41 | | 0.394889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.065391 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.082035 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.045123 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3723 %
Double Excitation Contribution : 4.6277 %
||T1||/||T2|| : 4.5397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.935358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.093896 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.058750 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.051799 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.044614 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.044614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043024
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6011038807 16.3568686481
2 0.6872923986 18.7021775228
3 0.7843184278 21.3423900826
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.627376469527960
@@ 1 2 -105.541187951641419
@@ 1 3 -105.444161922411482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3936 %
Double Excitation Contribution (+/-): 0.1900 % / 0.4164 %
||T1||/||T2|| : 12.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.664009 |
| 5 5 | 1 1 | 41 | | 0.703421 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.020359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6430 %
Double Excitation Contribution (+/-): 0.3227 % / 1.0343 %
||T1||/||T2|| : 8.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.717393 |
| 1 1 | 2 2 | 15 | | -0.318750 |
| 5 5 | 1 1 | 41 | | -0.602086 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6272 %
Double Excitation Contribution (+/-): 0.3007 % / 1.0722 %
||T1||/||T2|| : 8.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.918668 |
| 5 5 | 1 1 | 41 | | -0.334745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.030418 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.040819 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023434
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6474204848 17.6172075575
2 0.6707206033 18.2512360338
3 1.0555416918 28.7227505247
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.581059865430419
@@ 2 2 -105.557759746944896
@@ 2 3 -105.172938658457142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1875 %
Double Excitation Contribution : 3.8125 %
||T1||/||T2|| : 5.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.961267 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.051818 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.049251 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064886 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.046976 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044983 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042219 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7686 %
Double Excitation Contribution : 4.2314 %
||T1||/||T2|| : 4.7574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.958048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.094482 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054726 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.042451 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.043899 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6858 %
Double Excitation Contribution : 4.3142 %
||T1||/||T2|| : 4.7095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.960215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.061925 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.057297 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.043842 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.055478 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044576 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041541
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5672195085 15.4348279769
2 0.6592370489 17.9387526243
3 1.0330204008 28.1099150223
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.661260841751314
@@ 2 2 -105.569243301294293
@@ 2 3 -105.195459949461380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2432 %
Double Excitation Contribution (+/-): 0.1346 % / 0.6222 %
||T1||/||T2|| : 11.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.247718 |
| 6 5 | 1 1 | 31 | | 0.935592 |
| 6 5 | 2 1 | 32 | | -0.225931 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.018845 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022679 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.018012 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019918 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7302 %
Double Excitation Contribution (+/-): 0.2804 % / 0.9894 %
||T1||/||T2|| : 8.8176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.956686 |
| 6 5 | 1 1 | 31 | | 0.230013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030345 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028878 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.023564 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7436 %
Double Excitation Contribution (+/-): 0.3019 % / 0.9545 %
||T1||/||T2|| : 8.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.783950 |
| 6 5 | 2 1 | 32 | | -0.572199 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.023901 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.042073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022418
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6474204849 17.6172075598
2 0.6707206035 18.2512360391
3 1.0555416919 28.7227505268
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.581059865346376
@@ 3 2 -105.557759746750051
@@ 3 3 -105.172938658380545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1875 %
Double Excitation Contribution : 3.8125 %
||T1||/||T2|| : 5.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.961267 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.051818 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.049251 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064886 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042219 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.046976 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044983 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7686 %
Double Excitation Contribution : 4.2314 %
||T1||/||T2|| : 4.7574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.958049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.094482 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054726 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.042451 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.043909 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6858 %
Double Excitation Contribution : 4.3142 %
||T1||/||T2|| : 4.7095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.960215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.057297 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.055478 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.061925 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.043842 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044576 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041541
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5672195085 15.4348279768
2 0.6592370492 17.9387526299
3 1.0330204009 28.1099150243
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.661260841751940
@@ 3 2 -105.569243301088690
@@ 3 3 -105.195459949388251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2432 %
Double Excitation Contribution (+/-): 0.1346 % / 0.6222 %
||T1||/||T2|| : 11.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.247718 |
| 7 5 | 1 1 | 31 | | 0.935592 |
| 7 5 | 2 1 | 32 | | -0.225931 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.018845 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022679 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019918 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.018012 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7302 %
Double Excitation Contribution (+/-): 0.2804 % / 0.9894 %
||T1||/||T2|| : 8.8176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.956686 |
| 7 5 | 1 1 | 31 | | 0.230013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030345 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028878 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.023564 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7436 %
Double Excitation Contribution (+/-): 0.3019 % / 0.9545 %
||T1||/||T2|| : 8.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.783950 |
| 7 5 | 2 1 | 32 | | -0.572199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.023901 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.042073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022418
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0421588733 28.3585855098
2 1.0453868362 28.4464228485
3 1.2039914862 32.7622749175
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.186321476914983
@@ 4 2 -105.183093514016321
@@ 4 3 -105.024488864004383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9971 %
Double Excitation Contribution : 4.0029 %
||T1||/||T2|| : 4.8972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.691077 |
| 3 2 | 1 1 | 7 | | 0.691077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042016 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045492 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.041477 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045492 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.041477 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.042016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9341 %
Double Excitation Contribution : 4.0659 %
||T1||/||T2|| : 4.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.690962 |
| 3 2 | 1 1 | 7 | | 0.690962 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045163 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.041593 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045163 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.041592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4119 %
Double Excitation Contribution : 6.5881 %
||T1||/||T2|| : 3.7655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.962147 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.078966 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.062528 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.105569 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.055221 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.055221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193300
Printed all double excitations greater than 0.051335
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0288486695 27.9963964386
2 1.0468571416 28.4864318935
3 1.1954478998 32.5297921039
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.199631680777699
@@ 4 2 -105.181623208620167
@@ 4 3 -105.033032450460070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.2961 % / 0.9313 %
||T1||/||T2|| : 8.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.698979 |
| 3 2 | 1 1 | 7 | | 0.698979 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023429 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6691 %
Double Excitation Contribution (+/-): 0.3039 % / 1.0270 %
||T1||/||T2|| : 8.6101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.700769 |
| 3 2 | 1 1 | 7 | | 0.700769 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023421 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.2236 % / 1.0007 %
||T1||/||T2|| : 8.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.986971 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.027549 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.025313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022130
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6574322602 17.8896418253
2 0.7003916722 19.0586268903
3 0.7760080765 21.1162539184
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.571048090003899
@@ 5 2 -105.528088678016786
@@ 5 3 -105.452472273784679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8712 %
Double Excitation Contribution : 4.1288 %
||T1||/||T2|| : 4.8187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.931489 |
| 5 1 | 1 2 | 15 | | 0.268607 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.048310 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.059849 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.101357 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.041340 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.041340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2931 %
Double Excitation Contribution : 4.7069 %
||T1||/||T2|| : 4.4995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.248746 |
| 1 5 | 2 1 | 46 | | 0.476120 |
| 5 1 | 1 2 | 15 | | 0.811226 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063712 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057763 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.089418 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.053574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7788 %
Double Excitation Contribution : 4.2212 %
||T1||/||T2|| : 4.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.854344 |
| 5 1 | 1 2 | 15 | | -0.451370 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.042045 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.042045 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.091860 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046365 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.052153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041091
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5939468676 16.1621164139
2 0.6872536343 18.7011226922
3 0.7656303163 20.8338607003
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.634533482665617
@@ 5 2 -105.541226715956427
@@ 5 3 -105.462850033916382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3985 %
Double Excitation Contribution (+/-): 0.1221 % / 0.4795 %
||T1||/||T2|| : 12.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.857403 |
| 5 1 | 1 2 | 15 | | 0.464456 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004360 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003146 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003489 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004118 |
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003283 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007699 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006405 |
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003199 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.003978 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006858 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003452 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006047 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008071 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004774 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008217 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.008735 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004640 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003542 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008735 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004640 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009150 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003587 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009261 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006990 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003845 |
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003331 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004848 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.005859 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.011063 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008632 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014643 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004330 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005497 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004848 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.005859 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.011063 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006990 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008632 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014643 |
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003331 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004330 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005497 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003845 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.010559 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004304 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.010559 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004304 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.010739 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014035 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009644 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004274 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003630 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004289 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009150 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006371 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006804 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003879 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004196 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009473 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003692 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007493 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006958 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.007905 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004229 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003327 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007506 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008175 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008692 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.003963 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004557 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005267 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005339 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009678 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.007620 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007729 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003573 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.008765 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003514 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004489 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004030 |
| 5 6 2 5 | 5 6 1 1 | 21 36 | (-) 4499 | 0.003116 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004381 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005339 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004229 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007506 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003327 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008175 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008692 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.003963 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004557 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005267 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009678 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.007620 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007729 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003573 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005339 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.008765 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003514 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004489 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004030 |
| 5 7 3 5 | 5 6 1 1 | 24 36 | (-) 6022 | 0.003116 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004381 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005339 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004381 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.003102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.2240 % / 0.9518 %
||T1||/||T2|| : 9.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.460369 |
| 1 5 | 2 1 | 46 | | 0.559052 |
| 5 1 | 1 2 | 15 | | 0.675510 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.031685 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6667 %
Double Excitation Contribution (+/-): 0.2754 % / 1.0579 %
||T1||/||T2|| : 8.6024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.807253 |
| 5 1 | 1 2 | 15 | | -0.540890 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.036555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6208277471 16.8935823550
2 0.6585505243 17.9200713381
3 1.0995670015 29.9207401436
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.607652603123128
@@ 6 2 -105.569929825948691
@@ 6 3 -105.128913348695860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9337 %
Double Excitation Contribution : 4.0663 %
||T1||/||T2|| : 4.8572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.800228 |
| 6 1 | 1 2 | 9 | | -0.556794 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.053055 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.063140 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.044240 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.059715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2572 %
Double Excitation Contribution : 3.7428 %
||T1||/||T2|| : 5.0713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.567181 |
| 6 1 | 1 2 | 9 | | 0.777952 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.045400 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.041251 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8737 %
Double Excitation Contribution : 5.1263 %
||T1||/||T2|| : 4.3020
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 | 17 | | 0.813285 |
| 6 1 | 2 2 | 10 | | 0.506697 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054088 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060259 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.071653 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.060563 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.054788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045283
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5931842523 16.1413645955
2 0.6418395011 17.4653412666
3 1.0745975540 29.2412869132
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.635296097980543
@@ 6 2 -105.586640849102622
@@ 6 3 -105.153882796230548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1095 %
Double Excitation Contribution (+/-): 0.1677 % / 0.7229 %
||T1||/||T2|| : 10.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.537270 |
| 6 1 | 1 2 | 9 | | 0.811417 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.026476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9098 %
Double Excitation Contribution (+/-): 0.1974 % / 0.8928 %
||T1||/||T2|| : 9.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.831528 |
| 6 1 | 1 2 | 9 | | 0.511923 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023711 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.034319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5140 %
Double Excitation Contribution (+/-): 0.2660 % / 1.2200 %
||T1||/||T2|| : 8.1422
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 | 17 | | -0.385207 |
| 6 1 | 1 2 | 9 | | 0.227482 |
| 6 1 | 2 2 | 10 | | 0.873078 |
+-----------------------------------------------------------------------------+
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.049027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024380
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6208277472 16.8935823571
2 0.6585505244 17.9200713403
3 1.0995670016 29.9207401463
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.607652603045437
@@ 7 2 -105.569929825870560
@@ 7 3 -105.128913348597351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9337 %
Double Excitation Contribution : 4.0663 %
||T1||/||T2|| : 4.8572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.800228 |
| 7 1 | 1 2 | 9 | | -0.556794 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.053055 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.063140 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.044240 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.059715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2572 %
Double Excitation Contribution : 3.7428 %
||T1||/||T2|| : 5.0713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.567181 |
| 7 1 | 1 2 | 9 | | 0.777952 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.041251 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.045400 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8737 %
Double Excitation Contribution : 5.1263 %
||T1||/||T2|| : 4.3020
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 | 20 | | 0.813285 |
| 7 1 | 2 2 | 10 | | 0.506697 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054088 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060259 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.060563 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.054788 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.071653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045283
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5931842522 16.1413645952
2 0.6418395013 17.4653412701
3 1.0745975541 29.2412869149
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.635296097990889
@@ 7 2 -105.586640848972152
@@ 7 3 -105.153882796167323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1095 %
Double Excitation Contribution (+/-): 0.1677 % / 0.7229 %
||T1||/||T2|| : 10.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.537270 |
| 7 1 | 1 2 | 9 | | 0.811417 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.026476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9098 %
Double Excitation Contribution (+/-): 0.1974 % / 0.8928 %
||T1||/||T2|| : 9.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.831528 |
| 7 1 | 1 2 | 9 | | 0.511923 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023711 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.034319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5140 %
Double Excitation Contribution (+/-): 0.2660 % / 1.2200 %
||T1||/||T2|| : 8.1422
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 | 20 | | -0.385207 |
| 7 1 | 1 2 | 9 | | 0.227482 |
| 7 1 | 2 2 | 10 | | 0.873078 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.049027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024380
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0124952397 27.5513969783
2 1.0145015980 27.6059927655
3 1.1849962336 32.2453878004
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.215985110535883
@@ 8 2 -105.213978752215311
@@ 8 3 -105.043484116617520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8472 %
Double Excitation Contribution : 4.1528 %
||T1||/||T2|| : 4.8042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.673137 |
| 7 2 | 1 1 | 7 | | 0.673137 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050156 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7407 %
Double Excitation Contribution : 3.2593 %
||T1||/||T2|| : 5.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.673781 |
| 7 2 | 1 1 | 7 | | -0.673781 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011456 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | -0.007967 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.009789 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.007755 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.008213 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.008858 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.007755 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.010307 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009067 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009067 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011456 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | 0.007967 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.009789 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.008213 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.008858 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.007755 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.007755 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.010307 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007874 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.009227 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008911 |
| 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | 0.008061 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.008487 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.019258 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | -0.013016 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.007733 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.007666 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007305 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011618 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | -0.014526 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | 0.016824 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019258 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.013016 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007733 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.011962 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.021677 |
| 8 3 3 1 | 3 1 1 1 | 33 1 | 1344 | -0.007802 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.011618 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | 1950 | -0.009450 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | 0.010666 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.014391 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.009473 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | 0.014391 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | -0.009473 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011919 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007874 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.009227 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008911 |
| 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | -0.008061 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.008487 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007733 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011618 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.011618 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | 0.014526 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | -0.016824 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019258 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.013016 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.019258 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | 0.013016 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.011962 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.021677 |
| 5 2 3 1 | 14 1 1 1 | 33 1 | 2864 | 0.007802 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.007733 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.007666 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007305 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | 3584 | 0.009450 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | -0.010666 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | 0.014391 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | -0.009473 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.014391 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.009473 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011919 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | 0.008556 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011456 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.010240 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.007967 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034640 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.015777 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.014750 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.007755 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007872 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.034726 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025876 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.027561 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010961 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | 0.014511 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.007755 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009789 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.017174 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.018176 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | -0.009692 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.034712 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.019200 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010307 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.017227 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.012981 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007681 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | 4676 | -0.008580 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.012981 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | 5108 | 0.008580 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | -0.008556 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011456 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.010240 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.007967 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.027561 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010961 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | -0.014511 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.007755 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.034726 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025876 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009789 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034640 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.015777 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.014750 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.007755 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007872 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.034712 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.017174 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.018176 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | 0.009692 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.019200 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010307 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.017227 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.007221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5649 %
Double Excitation Contribution : 4.4351 %
||T1||/||T2|| : 4.6419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.975301 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.049042 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.062905 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.062905 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.047275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042119
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9909300281 26.9645777200
2 1.0119764422 27.5372797815
3 1.1655549644 31.7163639552
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.237550322133330
@@ 8 2 -105.216503907990742
@@ 8 3 -105.062925385800455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0628 %
Double Excitation Contribution (+/-): 0.2254 % / 0.7118 %
||T1||/||T2|| : 10.2811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667085 |
| 6 3 | 2 1 | 16 | | -0.200211 |
| 7 2 | 1 1 | 7 | | 0.667085 |
| 7 2 | 2 1 | 8 | | -0.200211 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004282 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004185 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004185 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004282 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009393 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006799 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.003934 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.004468 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004517 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.004227 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009458 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006495 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003998 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007684 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006443 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006746 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006284 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004204 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006394 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004204 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.010879 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005048 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.011988 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004076 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006650 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004268 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006923 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004645 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005452 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003934 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004468 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004517 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.004227 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005048 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007684 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006443 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006746 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006284 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009458 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006495 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006394 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.010879 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003998 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.011988 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004076 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006923 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004645 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006650 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004268 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005452 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004259 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004230 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.003907 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005861 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005384 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005092 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003925 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.016331 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006904 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007144 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012932 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016885 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009050 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.012696 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.013622 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005479 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007155 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003913 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.004876 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006185 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008446 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007271 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008884 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004791 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.016975 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.009403 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005269 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008535 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006301 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004200 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006301 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004200 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004259 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004230 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.003907 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005861 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005384 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005092 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003925 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.009393 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.013622 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005479 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006799 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007155 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003913 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012932 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016885 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009050 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.012696 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.004876 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.016331 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006904 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007144 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.016975 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006185 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008446 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007271 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.008884 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004791 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.009403 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005269 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.003872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6701 %
Double Excitation Contribution (+/-): 0.2699 % / 1.0600 %
||T1||/||T2|| : 8.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.679797 |
| 7 2 | 1 1 | 7 | | 0.679797 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.026654 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.026654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5618 %
Double Excitation Contribution (+/-): 0.1294 % / 1.3088 %
||T1||/||T2|| : 8.2783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.981106 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038428 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038428 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.024254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023985
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -106.2284803502393231
Iter. 1: Coupled cluster CC3 energy : -106.2356811758541824
Iter. 2: Coupled cluster CC3 energy : -106.2358579622521262
Iter. 3: Coupled cluster CC3 energy : -106.2359685728154943
Iter. 4: Coupled cluster CC3 energy : -106.2359787909222888
Iter. 5: Coupled cluster CC3 energy : -106.2359764616159339
Iter. 6: Coupled cluster CC3 energy : -106.2359766352558097
Iter. 7: Coupled cluster CC3 energy : -106.2359766969907753
Iter. 8: Coupled cluster CC3 energy : -106.2359766886503110
CC3 energy converged to within 0.10D-07 is -106.235976688650
Final 2-norm of the CC vector function: 3.05027460D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9216706147
Total RSTAR energy: -106.2284803502
Total CC3 energy: -106.2359766887
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.803183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6922188102 18.8362320015
2 0.7107143502 19.3395212465
3 0.8014531748 21.8086502649
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.543757878457654
@@ 1 2 -105.525262338461587
@@ 1 3 -105.434523513882127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4206 %
Double Excitation Contribution : 4.5794 %
||T1||/||T2|| : 4.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.404480 |
| 1 1 | 2 2 | 15 | | 0.233826 |
| 5 5 | 1 1 | 41 | | 0.853231 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046867 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045793 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068666 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044527 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044527 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0882 %
Double Excitation Contribution : 4.9118 %
||T1||/||T2|| : 4.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.863732 |
| 5 5 | 1 1 | 41 | | 0.422941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076023 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095772 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048324 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195026
Printed all double excitations greater than 0.044325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2018 %
Double Excitation Contribution : 5.7982 %
||T1||/||T2|| : 4.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.930600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.109678 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.068860 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057535 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048637 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.194115
Printed all double excitations greater than 0.048159
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= 0.801453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692217 18.836179
2 0.710712 19.339456
3 0.801452 21.808618
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 -105.434524701039791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4206 %
Double Excitation Contribution : 4.5794 %
||T1||/||T2|| : 4.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.404496 |
| 1 1 | 2 2 | 15 | | 0.233828 |
| 5 5 | 1 1 | 41 | | 0.853223 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046866 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045793 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068665 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044527 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044527 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0882 %
Double Excitation Contribution : 4.9118 %
||T1||/||T2|| : 4.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.863733 |
| 5 5 | 1 1 | 41 | | 0.422939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076023 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095772 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048324 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195026
Printed all double excitations greater than 0.044325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2018 %
Double Excitation Contribution : 5.7982 %
||T1||/||T2|| : 4.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.930600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.109678 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.068860 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057535 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048637 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.194115
Printed all double excitations greater than 0.048159
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= 0.710712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692209 18.835953
2 0.710694 19.338957
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.525283057644700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4448 %
Double Excitation Contribution : 4.5552 %
||T1||/||T2|| : 4.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.403600 |
| 1 1 | 2 2 | 15 | | 0.233813 |
| 5 5 | 1 1 | 41 | | 0.853786 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046805 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045642 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068437 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044449 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044449 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1152 %
Double Excitation Contribution : 4.8848 %
||T1||/||T2|| : 4.4127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.864765 |
| 5 5 | 1 1 | 41 | | 0.421135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.075714 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095246 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048205 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.044203
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692209 18.835970
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 -105.543767507447356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4492 %
Double Excitation Contribution : 4.5508 %
||T1||/||T2|| : 4.5798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.403622 |
| 1 1 | 2 2 | 15 | | 0.233835 |
| 5 5 | 1 1 | 41 | | 0.853795 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046777 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045614 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068386 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044432 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044432 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042665
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.784318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6019191424 16.3790530478
2 0.6865781453 18.6827417022
3 0.7832764785 21.3140372001
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.634057546227211
@@ 1 2 -105.549398543338754
@@ 1 3 -105.452700210114102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2773 %
Double Excitation Contribution (+/-): 0.2420 % / 0.4807 %
||T1||/||T2|| : 11.7209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.667941 |
| 5 5 | 1 1 | 41 | | 0.699223 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2724 %
Double Excitation Contribution (+/-): 0.4146 % / 1.3130 %
||T1||/||T2|| : 7.5420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.707963 |
| 1 1 | 2 2 | 15 | | -0.314984 |
| 5 5 | 1 1 | 41 | | -0.612171 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026609 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047514 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2662 %
Double Excitation Contribution (+/-): 0.3803 % / 1.3534 %
||T1||/||T2|| : 7.5285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.918513 |
| 5 5 | 1 1 | 41 | | -0.331295 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.036504 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.047597 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.028835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026335
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= 0.783276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601918 16.379018
2 0.686576 18.682675
3 0.783274 21.313973
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.452702569362231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2773 %
Double Excitation Contribution (+/-): 0.2420 % / 0.4807 %
||T1||/||T2|| : 11.7209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.667942 |
| 5 5 | 1 1 | 41 | | 0.699222 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2724 %
Double Excitation Contribution (+/-): 0.4146 % / 1.3130 %
||T1||/||T2|| : 7.5421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.707962 |
| 1 1 | 2 2 | 15 | | -0.314985 |
| 5 5 | 1 1 | 41 | | -0.612172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026609 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047514 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2662 %
Double Excitation Contribution (+/-): 0.3803 % / 1.3534 %
||T1||/||T2|| : 7.5285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.918513 |
| 5 5 | 1 1 | 41 | | -0.331294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.036504 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.047597 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.028835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026335
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= 0.686576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601870 16.377726
2 0.686573 18.682593
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.549403996465287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2807 %
Double Excitation Contribution (+/-): 0.2403 % / 0.4790 %
||T1||/||T2|| : 11.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.667863 |
| 5 5 | 1 1 | 41 | | 0.699321 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2838 %
Double Excitation Contribution (+/-): 0.4118 % / 1.3043 %
||T1||/||T2|| : 7.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.708208 |
| 1 1 | 2 2 | 15 | | -0.315004 |
| 5 5 | 1 1 | 41 | | -0.611971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026478 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047246 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.026201
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601831 16.376652
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.634145770125954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.2391 % / 0.4778 %
||T1||/||T2|| : 11.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.667894 |
| 5 5 | 1 1 | 41 | | 0.699320 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016935
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.055542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6477877289 17.6272007764
2 0.6698530832 18.2276296121
3 1.0531898855 28.6587546206
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.588188959792816
@@ 2 2 -105.566123605416706
@@ 2 3 -105.182786803142861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4058 %
Double Excitation Contribution : 4.5942 %
||T1||/||T2|| : 4.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.955227 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058998 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.053076 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.054023 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048957 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046238 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6204 %
Double Excitation Contribution : 5.3796 %
||T1||/||T2|| : 4.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.953786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047914 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194546
Printed all double excitations greater than 0.046388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.954312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.073421 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.065632 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.051655 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.066580 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
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= 1.053190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647786 17.627154
2 0.669851 18.227581
3 1.053188 28.658711
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 -105.182788418350427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4058 %
Double Excitation Contribution : 4.5942 %
||T1||/||T2|| : 4.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.955226 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058998 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.053076 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.054023 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048956 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046238 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6204 %
Double Excitation Contribution : 5.3796 %
||T1||/||T2|| : 4.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.953780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047914 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194546
Printed all double excitations greater than 0.046388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.954312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.073421 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.065632 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.051655 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.066580 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
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= 0.669851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647648 17.623408
2 0.669849 18.227513
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 -105.566127893319745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4947 %
Double Excitation Contribution : 4.5053 %
||T1||/||T2|| : 4.6039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.955575 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058015 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.052657 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074824 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.053240 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048610 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.045884 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7677 %
Double Excitation Contribution : 5.2323 %
||T1||/||T2|| : 4.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.953537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.110729 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.063728 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.046615 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047573 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045748
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647643 17.623270
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 -105.588333408870099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4988 %
Double Excitation Contribution : 4.5012 %
||T1||/||T2|| : 4.6061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.955596 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.057972 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.052633 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074759 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.053206 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048595 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.045867 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042432
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.033020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5684786639 15.4690913377
2 0.6588714478 17.9288041107
3 1.0312861509 28.0627236830
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.667498024782049
@@ 2 2 -105.577105240862224
@@ 2 3 -105.204690537733484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
||T1||/||T2|| : 10.5104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.244344 |
| 6 5 | 1 1 | 31 | | 0.935247 |
| 6 5 | 2 1 | 32 | | -0.227906 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.021296 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019535 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021761 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.3614 % / 1.2512 %
||T1||/||T2|| : 7.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.955937 |
| 6 5 | 1 1 | 31 | | 0.225967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036317 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 |
+=============================================================================+
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 : 28.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2893 %
Double Excitation Contribution (+/-): 0.4221 % / 1.2886 %
||T1||/||T2|| : 7.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.779672 |
| 6 5 | 2 1 | 32 | | -0.574914 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028294 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026159
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= 1.031286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568476 15.469027
2 0.658867 17.928689
3 1.031283 28.062639
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 -105.204693662416361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
||T1||/||T2|| : 10.5104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.244346 |
| 6 5 | 1 1 | 31 | | 0.935246 |
| 6 5 | 2 1 | 32 | | -0.227905 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.021296 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019535 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021761 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.3614 % / 1.2512 %
||T1||/||T2|| : 7.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.955935 |
| 6 5 | 1 1 | 31 | | 0.225972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036316 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 |
+=============================================================================+
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 : 28.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2893 %
Double Excitation Contribution (+/-): 0.4221 % / 1.2886 %
||T1||/||T2|| : 7.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.779672 |
| 6 5 | 2 1 | 32 | | -0.574915 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028294 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026159
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= 0.658867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568327 15.464959
2 0.658827 17.927583
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.577150119249481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1181 %
Double Excitation Contribution (+/-): 0.1578 % / 0.7241 %
||T1||/||T2|| : 10.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.244966 |
| 6 5 | 1 1 | 31 | | 0.935262 |
| 6 5 | 2 1 | 32 | | -0.227504 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.020971 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025834 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019415 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021620 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4279 %
Double Excitation Contribution (+/-): 0.3520 % / 1.2201 %
||T1||/||T2|| : 7.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.955859 |
| 6 5 | 1 1 | 31 | | 0.227117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.035521 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.033527 |
| 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.025905 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025077
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568298 15.464182
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.667678441506183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1209 %
Double Excitation Contribution (+/-): 0.1572 % / 0.7218 %
||T1||/||T2|| : 10.6186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.244973 |
| 6 5 | 1 1 | 31 | | 0.935294 |
| 6 5 | 2 1 | 32 | | -0.227433 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.020917 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025754 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019390 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021593 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018752
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.055542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6477877289 17.6272007762
2 0.6698530832 18.2276296110
3 1.0531898855 28.6587546195
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.588188959800092
@@ 3 2 -105.566123605456099
@@ 3 3 -105.182786803183333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4058 %
Double Excitation Contribution : 4.5942 %
||T1||/||T2|| : 4.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.955227 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058998 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.053076 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046238 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.054023 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048957 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6204 %
Double Excitation Contribution : 5.3796 %
||T1||/||T2|| : 4.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.953786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048174 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194546
Printed all double excitations greater than 0.046388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.954312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.065632 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.066580 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.073421 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.051655 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
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= 1.053190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647786 17.627154
2 0.669851 18.227581
3 1.053188 28.658711
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 -105.182788418391041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4058 %
Double Excitation Contribution : 4.5942 %
||T1||/||T2|| : 4.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.955226 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058998 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.053076 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046238 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.054023 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048956 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6204 %
Double Excitation Contribution : 5.3796 %
||T1||/||T2|| : 4.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.953780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048174 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194546
Printed all double excitations greater than 0.046388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.954312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.065632 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.066580 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.073421 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.051655 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
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= 0.669851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647648 17.623408
2 0.669849 18.227513
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 -105.566127893331526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4947 %
Double Excitation Contribution : 4.5053 %
||T1||/||T2|| : 4.6039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.955575 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058015 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.052657 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074824 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.045884 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.053240 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048610 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7677 %
Double Excitation Contribution : 5.2323 %
||T1||/||T2|| : 4.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.953537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.110729 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.063728 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.046615 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.047805 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045748
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647643 17.623270
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 -105.588333408869460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4988 %
Double Excitation Contribution : 4.5012 %
||T1||/||T2|| : 4.6061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.955596 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.057972 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.052633 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074759 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.045867 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.053206 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048595 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042432
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.033020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5684786639 15.4690913376
2 0.6588714478 17.9288041098
3 1.0312861509 28.0627236824
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.667498024785218
@@ 3 2 -105.577105240895207
@@ 3 3 -105.204690537755269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
||T1||/||T2|| : 10.5104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.244344 |
| 7 5 | 1 1 | 31 | | 0.935247 |
| 7 5 | 2 1 | 32 | | -0.227906 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.021296 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021761 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019535 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.3614 % / 1.2512 %
||T1||/||T2|| : 7.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.955937 |
| 7 5 | 1 1 | 31 | | 0.225967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036317 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 |
+=============================================================================+
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 : 28.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2893 %
Double Excitation Contribution (+/-): 0.4221 % / 1.2886 %
||T1||/||T2|| : 7.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.779672 |
| 7 5 | 2 1 | 32 | | -0.574914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028294 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026159
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= 1.031286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568476 15.469027
2 0.658867 17.928689
3 1.031283 28.062639
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 -105.204693662438359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1029 %
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
||T1||/||T2|| : 10.5104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.244346 |
| 7 5 | 1 1 | 31 | | 0.935246 |
| 7 5 | 2 1 | 32 | | -0.227905 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.021296 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021761 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019535 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution (+/-): 0.3614 % / 1.2512 %
||T1||/||T2|| : 7.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.955935 |
| 7 5 | 1 1 | 31 | | 0.225972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036316 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 |
+=============================================================================+
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 : 28.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2893 %
Double Excitation Contribution (+/-): 0.4221 % / 1.2886 %
||T1||/||T2|| : 7.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.779672 |
| 7 5 | 2 1 | 32 | | -0.574915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028294 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026159
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= 0.658867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568327 15.464959
2 0.658827 17.927583
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.577150119257254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1181 %
Double Excitation Contribution (+/-): 0.1578 % / 0.7241 %
||T1||/||T2|| : 10.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.244966 |
| 7 5 | 1 1 | 31 | | 0.935262 |
| 7 5 | 2 1 | 32 | | -0.227504 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.020971 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025834 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021620 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019415 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4279 %
Double Excitation Contribution (+/-): 0.3520 % / 1.2201 %
||T1||/||T2|| : 7.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.955859 |
| 7 5 | 1 1 | 31 | | 0.227117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.035521 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.033527 |
| 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.025905 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025077
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568298 15.464182
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.667678441509253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1209 %
Double Excitation Contribution (+/-): 0.1572 % / 0.7218 %
||T1||/||T2|| : 10.6186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.244973 |
| 7 5 | 1 1 | 31 | | 0.935294 |
| 7 5 | 2 1 | 32 | | -0.227433 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.020917 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025754 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021593 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019390 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018752
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.203991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0403393701 28.3090743085
2 1.0437177758 28.4010054051
3 1.1911178073 32.4119642944
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.195637318552244
@@ 4 2 -105.192258912812122
@@ 4 3 -105.044858881327215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8333 %
Double Excitation Contribution : 5.1667 %
||T1||/||T2|| : 4.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.686885 |
| 3 2 | 1 1 | 7 | | 0.686885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047738 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.055382 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050253 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.055382 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.050253 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7118 %
Double Excitation Contribution : 5.2882 %
||T1||/||T2|| : 4.2320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.686537 |
| 3 2 | 1 1 | 7 | | 0.686537 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054930 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050268 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054930 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.050268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.5933 %
Double Excitation Contribution : 41.4067 %
||T1||/||T2|| : 1.1896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.762580 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.415320 |
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.131253 |
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.131253 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.349158 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.133766 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.133766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.153093
Printed all double excitations greater than 0.128696
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= 1.191118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040339 28.309078
2 1.043718 28.401006
3 1.191264 32.415932
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= 1.191264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040340 28.309081
2 1.043718 28.401010
3 1.191262 32.415890
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 -105.044714600037111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8383 %
Double Excitation Contribution : 5.1617 %
||T1||/||T2|| : 4.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.686904 |
| 3 2 | 1 1 | 7 | | 0.686904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047707 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.055338 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050219 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.055338 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.050219 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194770
Printed all double excitations greater than 0.045439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7168 %
Double Excitation Contribution : 5.2832 %
||T1||/||T2|| : 4.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.686555 |
| 3 2 | 1 1 | 7 | | 0.686555 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054884 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050232 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054884 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.050232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0497 %
Double Excitation Contribution : 40.9503 %
||T1||/||T2|| : 1.2008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.765550 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.412367 |
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.130452 |
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.130452 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.347195 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.133248 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.133248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.153688
Printed all double excitations greater than 0.127985
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= 1.043718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040345 28.309216
2 1.043716 28.400948
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.192261033515109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8999 %
Double Excitation Contribution : 5.1001 %
||T1||/||T2|| : 4.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.687126 |
| 3 2 | 1 1 | 7 | | 0.687126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047428 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054770 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049697 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.054770 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.049697 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7825 %
Double Excitation Contribution : 5.2175 %
||T1||/||T2|| : 4.2622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.686793 |
| 3 2 | 1 1 | 7 | | 0.686793 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054330 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049722 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054330 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.049722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045684
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.040345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040342 28.309142
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 -105.195634822150197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8999 %
Double Excitation Contribution : 5.1001 %
||T1||/||T2|| : 4.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.687126 |
| 3 2 | 1 1 | 7 | | 0.687126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047428 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054770 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049697 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.054770 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.049697 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045167
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.195448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0276669146 27.9642392523
2 1.0451436824 28.4398062960
3 1.1942181187 32.4963280584
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.208309774075957
@@ 4 2 -105.190833006263688
@@ 4 3 -105.041758569950673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3768 %
Double Excitation Contribution (+/-): 0.4041 % / 1.2191 %
||T1||/||T2|| : 7.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.697659 |
| 3 2 | 1 1 | 7 | | 0.697659 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028455 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025620 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028455 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2287 %
Double Excitation Contribution (+/-): 0.4169 % / 1.3544 %
||T1||/||T2|| : 7.4469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.699191 |
| 3 2 | 1 1 | 7 | | 0.699191 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028618 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1368 %
Double Excitation Contribution (+/-): 0.3488 % / 1.5144 %
||T1||/||T2|| : 7.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.984078 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.037857 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.037857 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032010 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.027592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027300
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= 1.194218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.027664 27.964151
2 1.045140 28.439717
3 1.194217 32.496290
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 -105.041759981598688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3768 %
Double Excitation Contribution (+/-): 0.4041 % / 1.2191 %
||T1||/||T2|| : 7.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.697659 |
| 3 2 | 1 1 | 7 | | 0.697659 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028455 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025620 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028455 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2287 %
Double Excitation Contribution (+/-): 0.4169 % / 1.3544 %
||T1||/||T2|| : 7.4469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.699191 |
| 3 2 | 1 1 | 7 | | 0.699191 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028618 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1368 %
Double Excitation Contribution (+/-): 0.3488 % / 1.5144 %
||T1||/||T2|| : 7.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.984078 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.037857 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.037857 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032010 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.027592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027300
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= 1.045140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.027640 27.963512
2 1.045149 28.439939
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.190828117154524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3986 %
Double Excitation Contribution (+/-): 0.3977 % / 1.2037 %
||T1||/||T2|| : 7.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.697735 |
| 3 2 | 1 1 | 7 | | 0.697735 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028165 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025360 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028165 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2534 %
Double Excitation Contribution (+/-): 0.4102 % / 1.3364 %
||T1||/||T2|| : 7.5003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.699278 |
| 3 2 | 1 1 | 7 | | 0.699278 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028318 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.027636 27.963411
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 -105.208340216046338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4007 %
Double Excitation Contribution (+/-): 0.3971 % / 1.2022 %
||T1||/||T2|| : 7.8438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.697743 |
| 3 2 | 1 1 | 7 | | 0.697743 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028141 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025342 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028141 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025293
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.776008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6566324501 17.8678778845
2 0.6991433633 19.0246586763
3 0.7752367571 21.0952652511
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.579344238546028
@@ 5 2 -105.536833325360007
@@ 5 3 -105.460739931550563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1021 %
Double Excitation Contribution : 4.8979 %
||T1||/||T2|| : 4.4065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.927025 |
| 5 1 | 1 2 | 15 | | 0.269891 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052813 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063817 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.114199 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046894 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2075 %
Double Excitation Contribution : 5.7925 %
||T1||/||T2|| : 4.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.258061 |
| 1 5 | 2 1 | 46 | | 0.460577 |
| 5 1 | 1 2 | 15 | | 0.810553 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073740 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064481 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101472 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7859 %
Double Excitation Contribution : 5.2141 %
||T1||/||T2|| : 4.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.858541 |
| 5 1 | 1 2 | 15 | | -0.433552 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.046316 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.046316 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.104416 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.052628 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194716
Printed all double excitations greater than 0.045669
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= 0.775237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656632 17.867876
2 0.699143 19.024648
3 0.775236 21.095256
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 -105.460740288443702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1021 %
Double Excitation Contribution : 4.8979 %
||T1||/||T2|| : 4.4065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.927026 |
| 5 1 | 1 2 | 15 | | 0.269890 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052813 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063817 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.114199 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046894 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2075 %
Double Excitation Contribution : 5.7925 %
||T1||/||T2|| : 4.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.258059 |
| 1 5 | 2 1 | 46 | | 0.460578 |
| 5 1 | 1 2 | 15 | | 0.810553 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073740 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064481 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101472 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7859 %
Double Excitation Contribution : 5.2141 %
||T1||/||T2|| : 4.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.858541 |
| 5 1 | 1 2 | 15 | | -0.433552 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.046316 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.046316 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.104416 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.052628 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194716
Printed all double excitations greater than 0.045669
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= 0.699143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656643 17.868161
2 0.699151 19.024874
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 -105.536825421073033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1204 %
Double Excitation Contribution : 4.8796 %
||T1||/||T2|| : 4.4152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.927116 |
| 5 1 | 1 2 | 15 | | 0.269938 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052712 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063718 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113865 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046772 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2342 %
Double Excitation Contribution : 5.7658 %
||T1||/||T2|| : 4.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.258019 |
| 1 5 | 2 1 | 46 | | 0.460628 |
| 5 1 | 1 2 | 15 | | 0.810702 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073478 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064319 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101157 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048024
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656649 17.868335
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.579327457857886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1307 %
Double Excitation Contribution : 4.8693 %
||T1||/||T2|| : 4.4200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.927167 |
| 5 1 | 1 2 | 15 | | 0.269960 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052650 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063663 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113683 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046699 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.765630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5947390692 16.1836733158
2 0.6873653082 18.7041614931
3 0.7648987990 20.8139551021
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.641237619482226
@@ 5 2 -105.548611380484260
@@ 5 3 -105.471077889623217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2894 %
Double Excitation Contribution (+/-): 0.1453 % / 0.5653 %
||T1||/||T2|| : 11.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.857397 |
| 5 1 | 1 2 | 15 | | 0.463609 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004911 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003374 |
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003510 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003925 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004346 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007964 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006981 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004455 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007068 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006183 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009898 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005817 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010048 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004861 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003632 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010048 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004861 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010803 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004171 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010148 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007257 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003977 |
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005108 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006685 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012553 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009360 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015829 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004505 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005677 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005108 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006685 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012553 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007257 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009360 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015829 |
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004505 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005677 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003977 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011640 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004390 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011640 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004390 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012800 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015204 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009952 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004061 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004555 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009664 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006681 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006907 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004084 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004289 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011040 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003962 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008266 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008944 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004402 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003612 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008445 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008875 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010061 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004136 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005059 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005647 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005750 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011090 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008295 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008890 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003786 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009775 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003811 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004763 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004125 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004754 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005750 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004402 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008445 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003612 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008875 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010061 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004136 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005059 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005647 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011090 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008295 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008890 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003786 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005750 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009775 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003811 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004763 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004125 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004754 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005750 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004754 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5269 %
Double Excitation Contribution (+/-): 0.2862 % / 1.1869 %
||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 | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.460207 |
| 1 5 | 2 1 | 46 | | 0.548686 |
| 5 1 | 1 2 | 15 | | 0.681836 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037725 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3376 %
Double Excitation Contribution (+/-): 0.3388 % / 1.3236 %
||T1||/||T2|| : 7.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.818601 |
| 5 1 | 1 2 | 15 | | -0.522825 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.025924 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.025805 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.042600 |
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
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= 0.764899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594738 16.183653
2 0.687364 18.704120
3 0.764897 20.813915
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -105.471079364362893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2894 %
Double Excitation Contribution (+/-): 0.1453 % / 0.5653 %
||T1||/||T2|| : 11.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.857396 |
| 5 1 | 1 2 | 15 | | 0.463610 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004911 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003374 |
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003510 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003925 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004346 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007964 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006981 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004455 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007068 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006183 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009899 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005817 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010048 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004861 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003632 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010048 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004861 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010803 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004171 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010148 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007257 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003977 |
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005108 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006685 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012553 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009360 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015829 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004505 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005677 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005108 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006685 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012553 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007257 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009360 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015829 |
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004505 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005677 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003977 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011640 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004390 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011640 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004390 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012800 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015204 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009952 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004061 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004555 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009664 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006681 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006907 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004084 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004289 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011040 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003962 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008266 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008944 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004402 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003612 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008445 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008875 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010061 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004136 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005059 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005647 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005750 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011090 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008295 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008890 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003786 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009775 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003811 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004763 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004125 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004754 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005750 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004402 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008445 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003612 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008875 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010061 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004136 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005059 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005647 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011090 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008295 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008890 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003786 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005750 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009775 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003811 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004763 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004125 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004754 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005750 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004754 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5269 %
Double Excitation Contribution (+/-): 0.2862 % / 1.1869 %
||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 | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.460209 |
| 1 5 | 2 1 | 46 | | 0.548681 |
| 5 1 | 1 2 | 15 | | 0.681838 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037725 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3376 %
Double Excitation Contribution (+/-): 0.3388 % / 1.3236 %
||T1||/||T2|| : 7.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.818604 |
| 5 1 | 1 2 | 15 | | -0.522821 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.025923 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.025805 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.042600 |
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
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= 0.687364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594711 16.182906
2 0.687339 18.703455
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 -105.548637325339072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2916 %
Double Excitation Contribution (+/-): 0.1447 % / 0.5637 %
||T1||/||T2|| : 11.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.857338 |
| 5 1 | 1 2 | 15 | | 0.463735 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004894 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003371 |
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003501 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003916 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004343 |
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003368 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007961 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006965 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004447 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007062 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003486 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006179 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009864 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005794 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010020 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004859 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003631 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010020 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004859 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010769 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004158 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010132 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007253 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003980 |
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005104 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006669 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012525 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009347 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015810 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004503 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005676 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005104 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006669 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012525 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007253 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009347 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015810 |
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004503 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005676 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003980 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011614 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004388 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011614 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004388 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012751 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015178 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009947 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004057 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006097 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004548 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009653 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006673 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006902 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004081 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004288 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011005 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003960 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007563 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008236 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008924 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004400 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003607 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008430 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008866 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010032 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004135 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005052 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005643 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005742 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011068 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008288 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008866 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003784 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009751 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003807 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004760 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004121 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004747 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005742 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004400 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008430 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003607 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008866 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010032 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004135 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005052 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005643 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011068 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008288 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008866 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003784 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005742 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009751 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003807 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004760 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004121 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004747 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005742 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004747 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5340 %
Double Excitation Contribution (+/-): 0.2847 % / 1.1813 %
||T1||/||T2|| : 8.1983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.460353 |
| 1 5 | 2 1 | 46 | | 0.548657 |
| 5 1 | 1 2 | 15 | | 0.681815 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037564 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024216
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594683 16.182145
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 -105.641293766769678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2947 %
Double Excitation Contribution (+/-): 0.1441 % / 0.5612 %
||T1||/||T2|| : 11.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.857330 |
| 5 1 | 1 2 | 15 | | 0.463784 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004884 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003368 |
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003488 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003906 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004340 |
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003369 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007959 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006953 |
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003360 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004436 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007060 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006179 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009792 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005760 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008447 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.009982 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004858 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003630 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.009982 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004858 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010705 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004142 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010107 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007248 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003978 |
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003390 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005099 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006647 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012486 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009334 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015787 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004502 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005674 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005099 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006647 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012486 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007248 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009334 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015787 |
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003390 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004502 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005674 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003978 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011581 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004389 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011581 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004389 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012668 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015145 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009942 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004325 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004039 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006100 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004543 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009645 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006671 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006903 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004078 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004287 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.010940 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003951 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008184 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008884 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004397 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003601 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008405 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008849 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.009991 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004135 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005039 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005636 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005735 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011026 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008274 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008825 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003778 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009716 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003797 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004753 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004123 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004740 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005735 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004397 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008405 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003601 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008849 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.009991 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004135 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005039 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005636 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011026 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008274 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008825 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003778 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005735 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009716 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003797 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004753 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004123 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004740 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005735 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004740 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003359
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.099567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6210622569 16.8999636904
2 0.6582246892 17.9112049147
3 1.0959454466 29.8221926218
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.614914431764689
@@ 6 2 -105.577751999435563
@@ 6 3 -105.140031242004341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0907 %
Double Excitation Contribution : 4.9093 %
||T1||/||T2|| : 4.4011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.789476 |
| 6 1 | 1 2 | 9 | | -0.564287 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059495 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070838 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.047116 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.048448 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.067929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2845 %
Double Excitation Contribution : 4.7155 %
||T1||/||T2|| : 4.4952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.573486 |
| 6 1 | 1 2 | 9 | | 0.767597 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052127 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044799 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.074721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9185 %
Double Excitation Contribution : 7.0815 %
||T1||/||T2|| : 3.6223
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 | 17 | | 0.789136 |
| 6 1 | 2 2 | 10 | | 0.525814 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088776 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.083309 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081489 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.065182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192789
Printed all double excitations greater than 0.053222
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= 1.095945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621060 16.899901
2 0.658222 17.911132
3 1.095945 29.822193
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 -105.140031210943107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0907 %
Double Excitation Contribution : 4.9093 %
||T1||/||T2|| : 4.4011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.789468 |
| 6 1 | 1 2 | 9 | | -0.564297 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059494 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070838 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.047117 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.048448 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.067929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2845 %
Double Excitation Contribution : 4.7155 %
||T1||/||T2|| : 4.4952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.573502 |
| 6 1 | 1 2 | 9 | | 0.767585 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052127 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044799 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.074720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9185 %
Double Excitation Contribution : 7.0815 %
||T1||/||T2|| : 3.6223
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 | 17 | | 0.789136 |
| 6 1 | 2 2 | 10 | | 0.525815 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088775 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.083309 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081489 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.065182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192789
Printed all double excitations greater than 0.053222
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= 0.658222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620964 16.897279
2 0.658181 17.910008
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.577795972026223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2029 %
Double Excitation Contribution : 4.7971 %
||T1||/||T2|| : 4.4549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.789859 |
| 6 1 | 1 2 | 9 | | -0.564737 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058568 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.069900 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.045986 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.047720 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.066633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4197 %
Double Excitation Contribution : 4.5803 %
||T1||/||T2|| : 4.5643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.574180 |
| 6 1 | 1 2 | 9 | | 0.767936 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051284 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044444 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042803
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620960 16.897172
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 -105.615017022574605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2102 %
Double Excitation Contribution : 4.7898 %
||T1||/||T2|| : 4.4584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.789878 |
| 6 1 | 1 2 | 9 | | -0.564776 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058507 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.069842 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.045918 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.047682 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.066555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043771
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.074598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5938828458 16.1603742918
2 0.6420423036 17.4708598032
3 1.0709659734 29.1424665769
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.642093842884492
@@ 6 2 -105.593934385016780
@@ 6 3 -105.165010715290435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9105 %
Double Excitation Contribution (+/-): 0.2091 % / 0.8805 %
||T1||/||T2|| : 9.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.529143 |
| 6 1 | 1 2 | 9 | | 0.814983 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031933 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.022190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6508 %
Double Excitation Contribution (+/-): 0.2425 % / 1.1067 %
||T1||/||T2|| : 8.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.840171 |
| 6 1 | 1 2 | 9 | | 0.496329 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027142 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7978 %
Double Excitation Contribution (+/-): 0.3660 % / 1.8362 %
||T1||/||T2|| : 6.6640
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 | 17 | | -0.369026 |
| 6 1 | 1 2 | 9 | | 0.224516 |
| 6 1 | 2 2 | 10 | | 0.876756 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 |
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.070848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029680
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= 1.070966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593876 16.160183
2 0.642036 17.470676
3 1.070960 29.142308
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.165016525587873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9104 %
Double Excitation Contribution (+/-): 0.2091 % / 0.8805 %
||T1||/||T2|| : 9.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.529116 |
| 6 1 | 1 2 | 9 | | 0.815000 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031934 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.022191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6508 %
Double Excitation Contribution (+/-): 0.2425 % / 1.1067 %
||T1||/||T2|| : 8.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.840177 |
| 6 1 | 1 2 | 9 | | 0.496322 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027142 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7978 %
Double Excitation Contribution (+/-): 0.3660 % / 1.8362 %
||T1||/||T2|| : 6.6640
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 | 17 | | -0.369026 |
| 6 1 | 1 2 | 9 | | 0.224500 |
| 6 1 | 2 2 | 10 | | 0.876760 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 |
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.070847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029680
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= 0.642036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593689 16.155088
2 0.641991 17.469466
Converged root to diff. 0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.593985598444405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.2037 % / 0.8598 %
||T1||/||T2|| : 9.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.529072 |
| 6 1 | 1 2 | 9 | | 0.815233 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031142 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.021631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6848 %
Double Excitation Contribution (+/-): 0.2368 % / 1.0784 %
||T1||/||T2|| : 8.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.839174 |
| 6 1 | 1 2 | 9 | | 0.498244 |
+-----------------------------------------------------------------------------+
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026689 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.039564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022936
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593671 16.154615
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.642305481987052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9386 %
Double Excitation Contribution (+/-): 0.2032 % / 0.8582 %
||T1||/||T2|| : 9.6549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.529053 |
| 6 1 | 1 2 | 9 | | 0.815263 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031085 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.021592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020605
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.099567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6210622569 16.8999636905
2 0.6582246892 17.9112049144
3 1.0959454466 29.8221926209
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.614914431762017
@@ 7 2 -105.577751999448139
@@ 7 3 -105.140031242039143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0907 %
Double Excitation Contribution : 4.9093 %
||T1||/||T2|| : 4.4011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.789476 |
| 7 1 | 1 2 | 9 | | -0.564287 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059495 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070838 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.047116 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.048448 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.067929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2845 %
Double Excitation Contribution : 4.7155 %
||T1||/||T2|| : 4.4952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.573486 |
| 7 1 | 1 2 | 9 | | 0.767597 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044799 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052127 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.074721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9185 %
Double Excitation Contribution : 7.0815 %
||T1||/||T2|| : 3.6223
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 | 20 | | 0.789136 |
| 7 1 | 2 2 | 10 | | 0.525814 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088776 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081489 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.065182 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.083309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192789
Printed all double excitations greater than 0.053222
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= 1.095945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621060 16.899901
2 0.658222 17.911132
3 1.095945 29.822193
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 -105.140031210977881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0907 %
Double Excitation Contribution : 4.9093 %
||T1||/||T2|| : 4.4011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.789468 |
| 7 1 | 1 2 | 9 | | -0.564297 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059494 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070838 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.047117 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.048448 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.067929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2845 %
Double Excitation Contribution : 4.7155 %
||T1||/||T2|| : 4.4952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.573502 |
| 7 1 | 1 2 | 9 | | 0.767585 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044799 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052127 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.074720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9185 %
Double Excitation Contribution : 7.0815 %
||T1||/||T2|| : 3.6223
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 | 20 | | 0.789136 |
| 7 1 | 2 2 | 10 | | 0.525815 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088775 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081489 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.065182 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.083309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192789
Printed all double excitations greater than 0.053222
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= 0.658222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620964 16.897279
2 0.658181 17.910008
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.577795972027346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2029 %
Double Excitation Contribution : 4.7971 %
||T1||/||T2|| : 4.4549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.789859 |
| 7 1 | 1 2 | 9 | | -0.564737 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058568 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.069900 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.045986 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.047720 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.066633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4197 %
Double Excitation Contribution : 4.5803 %
||T1||/||T2|| : 4.5643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.574180 |
| 7 1 | 1 2 | 9 | | 0.767936 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044444 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051284 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.072655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042803
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620960 16.897172
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 -105.615017022564189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2102 %
Double Excitation Contribution : 4.7898 %
||T1||/||T2|| : 4.4584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.789878 |
| 7 1 | 1 2 | 9 | | -0.564776 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058507 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.069842 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.045918 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.047682 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.066555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043771
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.074598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5938828458 16.1603742920
2 0.6420423036 17.4708598029
3 1.0709659734 29.1424665770
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.642093842879163
@@ 7 2 -105.593934385030011
@@ 7 3 -105.165010715286712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9105 %
Double Excitation Contribution (+/-): 0.2091 % / 0.8805 %
||T1||/||T2|| : 9.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.529143 |
| 7 1 | 1 2 | 9 | | 0.814983 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031933 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.022190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6508 %
Double Excitation Contribution (+/-): 0.2425 % / 1.1067 %
||T1||/||T2|| : 8.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.840171 |
| 7 1 | 1 2 | 9 | | 0.496329 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027142 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7978 %
Double Excitation Contribution (+/-): 0.3660 % / 1.8362 %
||T1||/||T2|| : 6.6640
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 | 20 | | -0.369026 |
| 7 1 | 1 2 | 9 | | 0.224516 |
| 7 1 | 2 2 | 10 | | 0.876756 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 |
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.070848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029680
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= 1.070966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593876 16.160183
2 0.642036 17.470676
3 1.070960 29.142308
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.165016525584264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9104 %
Double Excitation Contribution (+/-): 0.2091 % / 0.8805 %
||T1||/||T2|| : 9.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.529116 |
| 7 1 | 1 2 | 9 | | 0.815000 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031934 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.022191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6508 %
Double Excitation Contribution (+/-): 0.2425 % / 1.1067 %
||T1||/||T2|| : 8.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.840177 |
| 7 1 | 1 2 | 9 | | 0.496322 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027142 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7978 %
Double Excitation Contribution (+/-): 0.3660 % / 1.8362 %
||T1||/||T2|| : 6.6640
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 | 20 | | -0.369026 |
| 7 1 | 1 2 | 9 | | 0.224500 |
| 7 1 | 2 2 | 10 | | 0.876760 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 |
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.070847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029680
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= 0.642036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593689 16.155088
2 0.641991 17.469466
Converged root to diff. 0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.593985598441265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.2037 % / 0.8598 %
||T1||/||T2|| : 9.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.529072 |
| 7 1 | 1 2 | 9 | | 0.815233 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031142 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.021631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6848 %
Double Excitation Contribution (+/-): 0.2368 % / 1.0784 %
||T1||/||T2|| : 8.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.839174 |
| 7 1 | 1 2 | 9 | | 0.498244 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026689 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.039564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022936
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593671 16.154615
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.642305481984138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9386 %
Double Excitation Contribution (+/-): 0.2032 % / 0.8582 %
||T1||/||T2|| : 9.6549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.529053 |
| 7 1 | 1 2 | 9 | | 0.815263 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031085 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.021592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020605
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.184996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0107572782 27.5041046388
2 1.0135206255 27.5792991448
3 1.1831508290 32.1951717854
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.225219410497090
@@ 8 2 -105.222456063166348
@@ 8 3 -105.052825859681008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6041 %
Double Excitation Contribution : 5.3959 %
||T1||/||T2|| : 4.1872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.668679 |
| 7 2 | 1 1 | 7 | | 0.668679 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064521 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9338 %
Double Excitation Contribution : 4.0662 %
||T1||/||T2|| : 4.8573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.671035 |
| 7 2 | 1 1 | 7 | | -0.671035 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040703 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.043045 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042817 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043045 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040703 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6629 %
Double Excitation Contribution : 7.3371 %
||T1||/||T2|| : 3.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.959922 |
+-----------------------------------------------------------------------------+
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.110047 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.110047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054174
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= 1.183151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.010756 27.504068
2 1.013518 27.579240
3 1.183153 32.195225
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 -105.052823917709674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6041 %
Double Excitation Contribution : 5.3959 %
||T1||/||T2|| : 4.1872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.668679 |
| 7 2 | 1 1 | 7 | | 0.668679 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064521 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9338 %
Double Excitation Contribution : 4.0662 %
||T1||/||T2|| : 4.8573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.671035 |
| 7 2 | 1 1 | 7 | | -0.671035 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040703 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.043045 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042817 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043045 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040703 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6628 %
Double Excitation Contribution : 7.3372 %
||T1||/||T2|| : 3.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.959922 |
+-----------------------------------------------------------------------------+
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.110048 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.110048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054174
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= 1.013518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.010777 27.504645
2 1.013474 27.578030
Converged root to diff. 0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -105.222502715464017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6801 %
Double Excitation Contribution : 5.3199 %
||T1||/||T2|| : 4.2187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.668959 |
| 7 2 | 1 1 | 7 | | 0.668959 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063577 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194607
Printed all double excitations greater than 0.046130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9800 %
Double Excitation Contribution : 4.0200 %
||T1||/||T2|| : 4.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.671208 |
| 7 2 | 1 1 | 7 | | -0.671208 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040368 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.042490 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042276 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.042490 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040368 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040100
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.010777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.010775 27.504599
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 -105.225201242513393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6801 %
Double Excitation Contribution : 5.3199 %
||T1||/||T2|| : 4.2187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.668959 |
| 7 2 | 1 1 | 7 | | 0.668959 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063577 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194607
Printed all double excitations greater than 0.046130
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.165555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9909187449 26.9642706885
2 1.0100203036 27.4840505420
3 1.1601743480 31.5699499328
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.245057943742893
@@ 8 2 -105.225956385019458
@@ 8 3 -105.075802340694992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8056 %
Double Excitation Contribution (+/-): 0.3030 % / 0.8914 %
||T1||/||T2|| : 9.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.666594 |
| 6 3 | 2 1 | 16 | | -0.199607 |
| 7 2 | 1 1 | 7 | | 0.666594 |
| 7 2 | 2 1 | 8 | | -0.199607 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004756 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004428 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004428 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004756 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011477 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007161 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005445 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004860 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010339 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006593 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008444 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007545 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007446 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006379 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004552 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007364 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004552 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011642 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005433 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015094 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004678 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007204 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004514 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007406 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005042 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005810 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005445 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004860 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005433 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008444 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007545 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007446 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006379 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010339 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006593 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007364 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011642 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.015094 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004678 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007406 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005042 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007204 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004514 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005810 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005252 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005104 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006371 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005859 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005500 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019180 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007359 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007420 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016561 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020779 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011659 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015892 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016391 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005876 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007504 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005301 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006839 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009279 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007682 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009296 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004795 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020821 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010692 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005633 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009101 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006572 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006572 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005252 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005104 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006371 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005859 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005500 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011477 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016391 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005876 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007161 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007504 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016561 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020779 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011659 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015892 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005301 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019180 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007359 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007420 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020821 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006839 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009279 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007682 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009296 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004795 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010692 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005633 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.004372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2248 %
Double Excitation Contribution (+/-): 0.3692 % / 1.4060 %
||T1||/||T2|| : 7.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.678235 |
| 7 2 | 1 1 | 7 | | 0.678235 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035003 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4651 %
Double Excitation Contribution (+/-): 0.1865 % / 5.3484 %
||T1||/||T2|| : 4.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.961705 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.122383 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.049656 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.122383 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.049656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194386
Printed all double excitations greater than 0.047053
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= 1.160174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990906 26.963927
2 1.010008 27.483719
3 1.160178 31.570036
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 -105.075799170871534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8056 %
Double Excitation Contribution (+/-): 0.3030 % / 0.8914 %
||T1||/||T2|| : 9.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.666595 |
| 6 3 | 2 1 | 16 | | -0.199607 |
| 7 2 | 1 1 | 7 | | 0.666595 |
| 7 2 | 2 1 | 8 | | -0.199607 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004756 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004428 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004428 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004756 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011477 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007161 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005445 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004860 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010339 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006593 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008443 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007546 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007446 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006379 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004552 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007364 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004552 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011642 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005434 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015094 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004678 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007204 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004514 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007406 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005042 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005810 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005445 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004860 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005434 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008443 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007546 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007446 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006379 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010339 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006593 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007364 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011642 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.015094 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004678 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007406 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005042 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007204 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004514 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005810 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005252 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005104 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006371 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005859 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005500 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019180 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007359 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007420 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016561 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020779 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011659 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015892 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016391 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005876 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007504 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005301 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006839 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009279 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007682 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009296 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004795 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020821 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010692 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005633 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009101 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006572 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006572 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005252 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005104 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006371 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005859 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005500 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011477 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016391 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005876 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007161 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007504 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016561 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020779 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011659 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015892 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005301 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019180 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007359 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007420 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020821 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006839 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009279 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007682 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009296 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004795 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010692 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005633 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.004372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2248 %
Double Excitation Contribution (+/-): 0.3692 % / 1.4060 %
||T1||/||T2|| : 7.4385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.678235 |
| 7 2 | 1 1 | 7 | | 0.678235 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035003 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4651 %
Double Excitation Contribution (+/-): 0.1865 % / 5.3484 %
||T1||/||T2|| : 4.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.961705 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.122383 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.049656 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.122383 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.049656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194386
Printed all double excitations greater than 0.047053
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= 1.010008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990840 26.962138
2 1.010054 27.484962
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -105.225922882214974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8195 %
Double Excitation Contribution (+/-): 0.2985 % / 0.8821 %
||T1||/||T2|| : 9.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.666661 |
| 6 3 | 2 1 | 16 | | -0.199561 |
| 7 2 | 1 1 | 7 | | 0.666661 |
| 7 2 | 2 1 | 8 | | -0.199561 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004740 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004422 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004422 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004740 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011369 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007158 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005402 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004849 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010312 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006592 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008402 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007494 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007424 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006377 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004540 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007317 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004540 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011616 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005419 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014894 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004646 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007185 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004507 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007392 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005029 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005796 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005402 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004849 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005419 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008402 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007494 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007424 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006377 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010312 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006592 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007317 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011616 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014894 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004646 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007392 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005029 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007185 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004507 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005796 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005209 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005067 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006355 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005848 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005490 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019040 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007346 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007419 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016331 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020545 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011511 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015718 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016257 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005866 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007501 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005284 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006818 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009253 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007675 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009290 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004800 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020587 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010632 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005620 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009084 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006570 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006570 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005209 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005067 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006355 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005848 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005490 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011369 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016257 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005866 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007158 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007501 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016331 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020545 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011511 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015718 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005284 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019040 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007346 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007419 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020587 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006818 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009253 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007675 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009290 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004800 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010632 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005620 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.004346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2504 %
Double Excitation Contribution (+/-): 0.3633 % / 1.3863 %
||T1||/||T2|| : 7.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.678335 |
| 7 2 | 1 1 | 7 | | 0.678335 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.034497 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.034497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026455
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990834 26.961954
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 -105.245143081474509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8209 %
Double Excitation Contribution (+/-): 0.2980 % / 0.8811 %
||T1||/||T2|| : 9.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.666668 |
| 6 3 | 2 1 | 16 | | -0.199555 |
| 7 2 | 1 1 | 7 | | 0.666668 |
| 7 2 | 2 1 | 8 | | -0.199555 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004737 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004421 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004421 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004737 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011354 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007155 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005397 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004848 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010307 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006592 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008399 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007490 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007420 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006377 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004538 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007313 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004538 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011613 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005417 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014879 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004642 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007182 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004507 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007389 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005027 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005795 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005397 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004848 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005417 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008399 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007490 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007420 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006377 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010307 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006592 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007313 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011613 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014879 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004642 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007389 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005027 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007182 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004507 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005795 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005200 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005059 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006353 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005844 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005487 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019021 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007343 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007417 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016313 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020525 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011498 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015703 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016239 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005863 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007499 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005282 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006814 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009249 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007674 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009289 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004800 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020569 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010625 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005618 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009081 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006569 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006569 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005200 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005059 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006353 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005844 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005487 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011354 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016239 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005863 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007155 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007499 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016313 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020525 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011498 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015703 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005282 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019021 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007343 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007417 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020569 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006814 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009249 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007674 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009289 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004800 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010625 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005618 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.004343
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.9216706147
Total MP2 energy: -106.2156351379
Total CC2 energy: -106.2165873355
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6927114 | 18.84964 | 152032.582 | 96.93 |
| ^1Ag | 2 | 0.7144524 | 19.44124 | 156804.174 | 96.82 |
| ^1Ag | 3 | 0.8022810 | 21.83118 | 176080.323 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6020283 | 16.38202 | 132129.947 | 99.51 |
| ^3Ag | 2 | 0.6867042 | 18.68617 | 150714.155 | 98.77 |
| ^3Ag | 3 | 0.7834120 | 21.31772 | 171939.055 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6496897 | 17.67896 | 142590.409 | 97.18 |
| ^1B3u | 2 | 0.6725138 | 18.30003 | 147599.725 | 96.45 |
| ^1B3u | 3 | 1.0583112 | 28.79811 | 232272.455 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5683932 | 15.46677 | 124747.897 | 99.40 |
| ^3B3u | 2 | 0.6616102 | 18.00333 | 145206.647 | 98.91 |
| ^3B3u | 3 | 1.0355753 | 28.17944 | 227282.511 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6496897 | 17.67896 | 142590.409 | 97.18 |
| ^1B2u | 2 | 0.6725138 | 18.30003 | 147599.725 | 96.45 |
| ^1B2u | 3 | 1.0583112 | 28.79811 | 232272.455 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5683932 | 15.46677 | 124747.897 | 99.40 |
| ^3B2u | 2 | 0.6616102 | 18.00333 | 145206.647 | 98.91 |
| ^3B2u | 3 | 1.0355753 | 28.17944 | 227282.511 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0459651 | 28.46216 | 229562.795 | 96.80 |
| ^1B1g | 2 | 1.0502341 | 28.57832 | 230499.739 | 96.89 |
| ^1B1g | 3 | 1.2159268 | 33.08705 | 266865.080 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0331039 | 28.11219 | 226740.096 | 98.98 |
| ^3B1g | 2 | 1.0515629 | 28.61448 | 230791.384 | 98.89 |
| ^3B1g | 3 | 1.2035743 | 32.75092 | 264154.018 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6600467 | 17.96078 | 144863.510 | 97.05 |
| ^1B1u | 2 | 0.7010949 | 19.07776 | 153872.541 | 96.14 |
| ^1B1u | 3 | 0.7748034 | 21.08347 | 170049.700 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5947734 | 16.18461 | 130537.676 | 99.52 |
| ^3B1u | 2 | 0.6878651 | 18.71776 | 150968.949 | 98.97 |
| ^3B1u | 3 | 0.7638743 | 20.78608 | 167651.023 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6240464 | 16.98117 | 136962.347 | 96.96 |
| ^1B2g | 2 | 0.6588600 | 17.92849 | 144603.054 | 96.90 |
| ^1B2g | 3 | 1.1011866 | 29.96481 | 241682.532 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5948866 | 16.18769 | 130562.514 | 99.25 |
| ^3B2g | 2 | 0.6435474 | 17.51181 | 141242.322 | 99.11 |
| ^3B2g | 3 | 1.0775066 | 29.32044 | 236485.351 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6240464 | 16.98117 | 136962.347 | 96.96 |
| ^1B3g | 2 | 0.6588600 | 17.92849 | 144603.054 | 96.90 |
| ^1B3g | 3 | 1.1011866 | 29.96481 | 241682.532 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5948866 | 16.18769 | 130562.514 | 99.25 |
| ^3B3g | 2 | 0.6435474 | 17.51181 | 141242.322 | 99.11 |
| ^3B3g | 3 | 1.0775066 | 29.32044 | 236485.351 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0159423 | 27.64520 | 222973.565 | 97.20 |
| ^1Au | 2 | 1.0164422 | 27.65880 | 223083.277 | 96.95 |
| ^1Au | 3 | 1.1925961 | 32.45219 | 261744.586 | 97.69 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9922369 | 27.00014 | 217770.824 | 99.13 |
| ^3Au | 2 | 1.0165968 | 27.66301 | 223117.208 | 98.95 |
| ^3Au | 3 | 1.1738157 | 31.94115 | 257622.770 | 99.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.5238759143
2 ^1Ag -105.5021349423
3 ^1Ag -105.4143063440
1 ^3Ag -105.6145589933
2 ^3Ag -105.5298831130
3 ^3Ag -105.4331753490
1 ^1B3u -105.5668976209
2 ^1B3u -105.5440734970
3 ^1B3u -105.1582761492
1 ^3B3u -105.6481940887
2 ^3B3u -105.5549771658
3 ^3B3u -105.1810120091
1 ^1B2u -105.5668976207
2 ^1B2u -105.5440734971
3 ^1B2u -105.1582761496
1 ^3B2u -105.6481940887
2 ^3B2u -105.5549771657
3 ^3B2u -105.1810120093
1 ^1B1g -105.1706222684
2 ^1B1g -105.1663532381
3 ^1B1g -105.0006605514
1 ^3B1g -105.1834834326
2 ^3B1g -105.1650244086
3 ^3B1g -105.0130130619
1 ^1B1u -105.5565406135
2 ^1B1u -105.5154924475
3 ^1B1u -105.4417838862
1 ^3B1u -105.6218139166
2 ^3B1u -105.5287221857
3 ^3B1u -105.4527130625
1 ^1B2g -105.5925409582
2 ^1B2g -105.5577273365
3 ^1B2g -105.1154006860
1 ^3B2g -105.6217007429
2 ^3B2g -105.5730399593
3 ^3B2g -105.1390807824
1 ^1B3g -105.5925409580
2 ^1B3g -105.5577273365
3 ^1B3g -105.1154006863
1 ^3B3g -105.6217007428
2 ^3B3g -105.5730399592
3 ^3B3g -105.1390807824
1 ^1Au -105.2006450121
2 ^1Au -105.2001451288
3 ^1Au -105.0239912417
1 ^3Au -105.2243504459
2 ^3Au -105.1999905262
3 ^3Au -105.0427716143
Total SCF energy: -105.9216706147
Total RSTAR energy: -106.2165873355
Total CCSD energy: -106.2284803502
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6927760 | 18.85139 | 152046.759 | 96.25 |
| ^1Ag | 2 | 0.7124983 | 19.38807 | 156375.306 | 95.98 |
| ^1Ag | 3 | 0.8031827 | 21.85571 | 176278.234 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6011039 | 16.35687 | 131927.051 | 99.39 |
| ^3Ag | 2 | 0.6872924 | 18.70218 | 150843.244 | 98.64 |
| ^3Ag | 3 | 0.7843184 | 21.34239 | 172137.996 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6474205 | 17.61721 | 142092.371 | 96.19 |
| ^1B3u | 2 | 0.6707206 | 18.25124 | 147206.156 | 95.77 |
| ^1B3u | 3 | 1.0555417 | 28.72275 | 231664.622 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5672195 | 15.43483 | 124490.291 | 99.24 |
| ^3B3u | 2 | 0.6592370 | 17.93875 | 144685.807 | 98.73 |
| ^3B3u | 3 | 1.0330204 | 28.10992 | 226721.770 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6474205 | 17.61721 | 142092.371 | 96.19 |
| ^1B2u | 2 | 0.6707206 | 18.25124 | 147206.156 | 95.77 |
| ^1B2u | 3 | 1.0555417 | 28.72275 | 231664.622 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5672195 | 15.43483 | 124490.291 | 99.24 |
| ^3B2u | 2 | 0.6592370 | 17.93875 | 144685.807 | 98.73 |
| ^3B2u | 3 | 1.0330204 | 28.10992 | 226721.770 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0421589 | 28.35859 | 228727.432 | 96.00 |
| ^1B1g | 2 | 1.0453868 | 28.44642 | 229435.888 | 95.93 |
| ^1B1g | 3 | 1.2039915 | 32.76227 | 264245.585 | 93.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0288487 | 27.99640 | 225806.180 | 98.77 |
| ^3B1g | 2 | 1.0468571 | 28.48643 | 229758.583 | 98.67 |
| ^3B1g | 3 | 1.1954479 | 32.52979 | 262370.485 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6574323 | 17.88964 | 144289.702 | 95.87 |
| ^1B1u | 2 | 0.7003917 | 19.05863 | 153718.203 | 95.29 |
| ^1B1u | 3 | 0.7760081 | 21.11625 | 170314.085 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5939469 | 16.16212 | 130356.269 | 99.40 |
| ^3B1u | 2 | 0.6872536 | 18.70112 | 150834.737 | 98.82 |
| ^3B1u | 3 | 0.7656303 | 20.83386 | 168036.430 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6208277 | 16.89358 | 136255.940 | 95.93 |
| ^1B2g | 2 | 0.6585505 | 17.92007 | 144535.132 | 96.26 |
| ^1B2g | 3 | 1.0995670 | 29.92074 | 241327.060 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5931843 | 16.14136 | 130188.894 | 99.11 |
| ^3B2g | 2 | 0.6418395 | 17.46534 | 140867.487 | 98.91 |
| ^3B2g | 3 | 1.0745976 | 29.24129 | 235846.900 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6208277 | 16.89358 | 136255.940 | 95.93 |
| ^1B3g | 2 | 0.6585505 | 17.92007 | 144535.132 | 96.26 |
| ^1B3g | 3 | 1.0995670 | 29.92074 | 241327.060 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5931843 | 16.14136 | 130188.894 | 99.11 |
| ^3B3g | 2 | 0.6418395 | 17.46534 | 140867.487 | 98.91 |
| ^3B3g | 3 | 1.0745976 | 29.24129 | 235846.900 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0124952 | 27.55140 | 222217.017 | 95.85 |
| ^1Au | 2 | 1.0145016 | 27.60599 | 222657.362 | 96.74 |
| ^1Au | 3 | 1.1849962 | 32.24539 | 260076.609 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9909300 | 26.96458 | 217484.001 | 99.06 |
| ^3Au | 2 | 1.0119764 | 27.53728 | 222103.155 | 98.67 |
| ^3Au | 3 | 1.1655550 | 31.71636 | 255809.744 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.5357043363
2 ^1Ag -105.5159820224
3 ^1Ag -105.4252976129
1 ^3Ag -105.6273764695
2 ^3Ag -105.5411879516
3 ^3Ag -105.4441619224
1 ^1B3u -105.5810598654
2 ^1B3u -105.5577597469
3 ^1B3u -105.1729386585
1 ^3B3u -105.6612608418
2 ^3B3u -105.5692433013
3 ^3B3u -105.1954599495
1 ^1B2u -105.5810598653
2 ^1B2u -105.5577597468
3 ^1B2u -105.1729386584
1 ^3B2u -105.6612608418
2 ^3B2u -105.5692433011
3 ^3B2u -105.1954599494
1 ^1B1g -105.1863214769
2 ^1B1g -105.1830935140
3 ^1B1g -105.0244888640
1 ^3B1g -105.1996316808
2 ^3B1g -105.1816232086
3 ^3B1g -105.0330324505
1 ^1B1u -105.5710480900
2 ^1B1u -105.5280886780
3 ^1B1u -105.4524722738
1 ^3B1u -105.6345334827
2 ^3B1u -105.5412267160
3 ^3B1u -105.4628500339
1 ^1B2g -105.6076526031
2 ^1B2g -105.5699298259
3 ^1B2g -105.1289133487
1 ^3B2g -105.6352960980
2 ^3B2g -105.5866408491
3 ^3B2g -105.1538827962
1 ^1B3g -105.6076526030
2 ^1B3g -105.5699298259
3 ^1B3g -105.1289133486
1 ^3B3g -105.6352960980
2 ^3B3g -105.5866408490
3 ^3B3g -105.1538827962
1 ^1Au -105.2159851105
2 ^1Au -105.2139787522
3 ^1Au -105.0434841166
1 ^3Au -105.2375503221
2 ^3Au -105.2165039080
3 ^3Au -105.0629253858
Total SCF energy: -105.9216706147
Total RSTAR energy: -106.2284803502
Total CC3 energy: -106.2359766887
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6922092 | 18.83597 | 151922.353 | 95.45 |
| ^1Ag | 2 | 0.7106936 | 19.33896 | 155979.221 | 95.12 |
| ^1Ag | 3 | 0.8014520 | 21.80862 | 175898.378 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6018309 | 16.37665 | 132086.618 | 99.28 |
| ^3Ag | 2 | 0.6865727 | 18.68259 | 150685.287 | 98.28 |
| ^3Ag | 3 | 0.7832741 | 21.31397 | 171908.797 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6476433 | 17.62327 | 142141.269 | 95.50 |
| ^1B3u | 2 | 0.6698488 | 18.22751 | 147014.816 | 94.77 |
| ^1B3u | 3 | 1.0531883 | 28.65871 | 231148.105 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5682982 | 15.46418 | 124727.047 | 99.12 |
| ^3B3u | 2 | 0.6588266 | 17.92758 | 144595.717 | 98.43 |
| ^3B3u | 3 | 1.0312830 | 28.06264 | 226340.460 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6476433 | 17.62327 | 142141.269 | 95.50 |
| ^1B2u | 2 | 0.6698488 | 18.22751 | 147014.816 | 94.77 |
| ^1B2u | 3 | 1.0531883 | 28.65871 | 231148.105 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5682982 | 15.46418 | 124727.047 | 99.12 |
| ^3B2u | 2 | 0.6588266 | 17.92758 | 144595.717 | 98.43 |
| ^3B2u | 3 | 1.0312830 | 28.06264 | 226340.460 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0403419 | 28.30914 | 228328.646 | 94.90 |
| ^1B1g | 2 | 1.0437157 | 28.40095 | 229069.107 | 94.78 |
| ^1B1g | 3 | 1.1912621 | 32.41589 | 261451.805 | 59.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0276365 | 27.96341 | 225540.134 | 98.40 |
| ^3B1g | 2 | 1.0451486 | 28.43994 | 229383.595 | 98.25 |
| ^3B1g | 3 | 1.1942167 | 32.49629 | 262100.269 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6566492 | 17.86833 | 144117.847 | 95.13 |
| ^1B1u | 2 | 0.6991513 | 19.02487 | 153445.965 | 94.23 |
| ^1B1u | 3 | 0.7752364 | 21.09526 | 170144.722 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5946829 | 16.18215 | 130517.814 | 99.29 |
| ^3B1u | 2 | 0.6873394 | 18.70346 | 150853.552 | 98.53 |
| ^3B1u | 3 | 0.7648973 | 20.81391 | 167875.557 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6209597 | 16.89717 | 136284.893 | 95.21 |
| ^1B2g | 2 | 0.6581807 | 17.91001 | 144453.969 | 95.42 |
| ^1B2g | 3 | 1.0959455 | 29.82219 | 240532.227 | 92.92 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5936712 | 16.15462 | 130295.768 | 98.94 |
| ^3B2g | 2 | 0.6419911 | 17.46947 | 140900.757 | 98.68 |
| ^3B2g | 3 | 1.0709602 | 29.14231 | 235048.585 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6209597 | 16.89717 | 136284.893 | 95.21 |
| ^1B3g | 2 | 0.6581807 | 17.91001 | 144453.969 | 95.42 |
| ^1B3g | 3 | 1.0959455 | 29.82219 | 240532.227 | 92.92 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5936712 | 16.15462 | 130295.768 | 98.94 |
| ^3B3g | 2 | 0.6419911 | 17.46947 | 140900.757 | 98.68 |
| ^3B3g | 3 | 1.0709602 | 29.14231 | 235048.585 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0107754 | 27.50460 | 221839.566 | 94.68 |
| ^1Au | 2 | 1.0134740 | 27.57803 | 222431.825 | 95.98 |
| ^1Au | 3 | 1.1831528 | 32.19522 | 259672.016 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9908336 | 26.96195 | 217462.839 | 98.82 |
| ^3Au | 2 | 1.0100538 | 27.48496 | 221681.185 | 98.25 |
| ^3Au | 3 | 1.1601775 | 31.57004 | 254629.531 | 94.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.5437675074
2 ^1Ag -105.5252830576
3 ^1Ag -105.4345247010
1 ^3Ag -105.6341457701
2 ^3Ag -105.5494039965
3 ^3Ag -105.4527025694
1 ^1B3u -105.5883334089
2 ^1B3u -105.5661278933
3 ^1B3u -105.1827884184
1 ^3B3u -105.6676784415
2 ^3B3u -105.5771501192
3 ^3B3u -105.2046936624
1 ^1B2u -105.5883334089
2 ^1B2u -105.5661278933
3 ^1B2u -105.1827884184
1 ^3B2u -105.6676784415
2 ^3B2u -105.5771501193
3 ^3B2u -105.2046936624
1 ^1B1g -105.1956348222
2 ^1B1g -105.1922610335
3 ^1B1g -105.0447146000
1 ^3B1g -105.2083402160
2 ^3B1g -105.1908281172
3 ^3B1g -105.0417599816
1 ^1B1u -105.5793274579
2 ^1B1u -105.5368254211
3 ^1B1u -105.4607402884
1 ^3B1u -105.6412937668
2 ^3B1u -105.5486373253
3 ^3B1u -105.4710793644
1 ^1B2g -105.6150170226
2 ^1B2g -105.5777959720
3 ^1B2g -105.1400312109
1 ^3B2g -105.6423054820
2 ^3B2g -105.5939855984
3 ^3B2g -105.1650165256
1 ^1B3g -105.6150170226
2 ^1B3g -105.5777959720
3 ^1B3g -105.1400312110
1 ^3B3g -105.6423054820
2 ^3B3g -105.5939855984
3 ^3B3g -105.1650165256
1 ^1Au -105.2252012425
2 ^1Au -105.2225027155
3 ^1Au -105.0528239177
1 ^3Au -105.2451430815
2 ^3Au -105.2259228822
3 ^3Au -105.0757991709
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4731.160 1013.872
Date and time (Linux) : Wed Oct 9 09:34:15 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 18 minutes 52 seconds
Total wall time used in DALTON: 16 minutes 54 seconds
Date and time (Linux) : Wed Oct 9 09:34:15 2019
Host name : nazare014.cluster
Reference in New Issue Copy Permalink